1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)thiourea

C23H24F2N6O2S — CID 135568116

IUPAC1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)NNC(=O)c2cnn3c2NC(c2ccccc2)CC3C(F)F)cc1
InChIInChI=1S/C23H24F2N6O2S/c1-2-33-16-10-8-15(9-11-16)27-23(34)30-29-22(32)17-13-26-31-19(20(24)25)12-18(28-21(17)31)14-6-4-3-5-7-14/h3-11,13,18-20,28H,2,12H2,1H3,(H,29,32)(H2,27,30,34)
InChIKeyAJBUHOLIUPYEQN-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.28
Rot. Bonds6

About 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)thiourea

1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)thiourea (PubChem CID 135568116) has the molecular formula C23H24F2N6O2S and a molecular weight of 486.55 g/mol. Its IUPAC name is 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)thiourea
PubChem CID135568116
Molecular FormulaC23H24F2N6O2S
Molecular Weight486.55 g/mol
Exact Mass486.16
IUPAC Name1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)NNC(=O)c2cnn3c2NC(c2ccccc2)CC3C(F)F)cc1
InChIInChI=1S/C23H24F2N6O2S/c1-2-33-16-10-8-15(9-11-16)27-23(34)30-29-22(32)17-13-26-31-19(20(24)25)12-18(28-21(17)31)14-6-4-3-5-7-14/h3-11,13,18-20,28H,2,12H2,1H3,(H,29,32)(H2,27,30,34)
InChIKeyAJBUHOLIUPYEQN-UHFFFAOYSA-N
XLogP4.28
TPSA92.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[[(5R,7R)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)thiourea
CID 136737266
1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methoxyphenyl)thiourea
CID 4866955
1-[[(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethoxyphenyl)thiourea
CID 136737199
1-[[(5R,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2,4-dimethylphenyl)thiourea
CID 136737169
(5S,7S)-7-(difluoromethyl)-N-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1151976
7-(difluoromethyl)-N-(3-iodophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3145608
(5R,7S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2195950
1-[(2,2-diphenylacetyl)amino]-3-(4-ethoxyphenyl)thiourea
CID 40631596
(5R,7R)-5-cyclopropyl-7-(difluoromethyl)-N-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136670487
[(5R,7R)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone
CID 1151914
1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea
CID 2831126
N-(5-tert-butyl-2-methoxyphenyl)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3145609

Frequently Asked Questions

What is the IUPAC name of 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)thiourea?
The IUPAC name of 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)thiourea (CID 135568116) is 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)thiourea is CCOc1ccc(NC(=S)NNC(=O)c2cnn3c2NC(c2ccccc2)CC3C(F)F)cc1.
What is the InChIKey of 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)thiourea?
The InChIKey is AJBUHOLIUPYEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O2S/c1-2-33-16-10-8-15(9-11-16)27-23(34)30-29-22(32)17-13-26-31-19(20(24)25)12-18(28-21(17)31)14-6-4-3-5-7-14/h3-11,13,18-20,28H,2,12H2,1H3,(H,29,32)(H2,27,30,34).
What are the key properties of 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)thiourea?
1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)thiourea has a molecular weight of 486.55 g/mol, XLogP of 4.28, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)thiourea is sourced from PubChem (CID 135568116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).