1-(2-methylpropyl)-3-[[(5R,7R)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea

C22H29F3N6OS — CID 136737138

IUPAC1-(2-methylpropyl)-3-[[(5R,7R)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea
SMILESCC(C)CNC(=S)NNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(C(C)C)cc1)N2
InChIInChI=1S/C22H29F3N6OS/c1-12(2)11-26-21(33)29-28-20(32)17-10-19-27-16(9-18(22(23,24)25)31(19)30-17)15-7-5-14(6-8-15)13(3)4/h5-8,10,12-13,16,18,27H,9,11H2,1-4H3,(H,28,32)(H2,26,29,33)/t16-,18-/m1/s1
InChIKeyRZJZZZHBYBUKLC-SJLPKXTDSA-N
MW482.58 g/mol
LogP4.43
Rot. Bonds5

About 1-(2-methylpropyl)-3-[[(5R,7R)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea

1-(2-methylpropyl)-3-[[(5R,7R)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea (PubChem CID 136737138) has the molecular formula C22H29F3N6OS and a molecular weight of 482.58 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-[[(5R,7R)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-[[(5R,7R)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea
PubChem CID136737138
Molecular FormulaC22H29F3N6OS
Molecular Weight482.58 g/mol
Exact Mass482.21
IUPAC Name1-(2-methylpropyl)-3-[[(5R,7R)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea
SMILESCC(C)CNC(=S)NNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(C(C)C)cc1)N2
InChIInChI=1S/C22H29F3N6OS/c1-12(2)11-26-21(33)29-28-20(32)17-10-19-27-16(9-18(22(23,24)25)31(19)30-17)15-7-5-14(6-8-15)13(3)4/h5-8,10,12-13,16,18,27H,9,11H2,1-4H3,(H,28,32)(H2,26,29,33)/t16-,18-/m1/s1
InChIKeyRZJZZZHBYBUKLC-SJLPKXTDSA-N
XLogP4.43
TPSA83.01 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-[[(5S,7S)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea
CID 136737186
(5R,7R)-5-(4-bromophenyl)-N-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994126
(5S,7S)-5-(3,4-dichlorophenyl)-N-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013615
1-benzyl-3-[[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea
CID 136737204
1-[[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(3-ethoxypropyl)thiourea
CID 136737256
ethyl 5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 4771020
1-[[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(furan-2-ylmethyl)thiourea
CID 135568020
1-[[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(3-ethoxypropyl)thiourea
CID 135568045
5-(4-chlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3845855
(5R,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 1257660
(5S,7R)-5-(4-fluorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbohydrazide
CID 1257661
5-(4-methoxyphenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3827987

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-[[(5R,7R)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea?
The IUPAC name of 1-(2-methylpropyl)-3-[[(5R,7R)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea (CID 136737138) is 1-(2-methylpropyl)-3-[[(5R,7R)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea.
What is the SMILES notation for 1-(2-methylpropyl)-3-[[(5R,7R)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea?
The canonical SMILES for 1-(2-methylpropyl)-3-[[(5R,7R)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea is CC(C)CNC(=S)NNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(C(C)C)cc1)N2.
What is the InChIKey of 1-(2-methylpropyl)-3-[[(5R,7R)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea?
The InChIKey is RZJZZZHBYBUKLC-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H29F3N6OS/c1-12(2)11-26-21(33)29-28-20(32)17-10-19-27-16(9-18(22(23,24)25)31(19)30-17)15-7-5-14(6-8-15)13(3)4/h5-8,10,12-13,16,18,27H,9,11H2,1-4H3,(H,28,32)(H2,26,29,33)/t16-,18-/m1/s1.
What are the key properties of 1-(2-methylpropyl)-3-[[(5R,7R)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea?
1-(2-methylpropyl)-3-[[(5R,7R)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea has a molecular weight of 482.58 g/mol, XLogP of 4.43, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-[[(5R,7R)-5-(4-propan-2-ylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea is sourced from PubChem (CID 136737138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).