1-(furan-2-ylmethyl)-3-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea

C21H21F3N6O3S — CID 136737217

IUPAC1-(furan-2-ylmethyl)-3-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea
SMILESCOc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NNC(=S)NCc4ccco4)c3N2)cc1
InChIInChI=1S/C21H21F3N6O3S/c1-32-13-6-4-12(5-7-13)16-9-17(21(22,23)24)30-18(27-16)15(11-26-30)19(31)28-29-20(34)25-10-14-3-2-8-33-14/h2-8,11,16-17,27H,9-10H2,1H3,(H,28,31)(H2,25,29,34)/t16-,17+/m1/s1
InChIKeyBOZHYJVKSIJHEF-SJORKVTESA-N
MW494.50 g/mol
LogP3.45
Rot. Bonds5

About 1-(furan-2-ylmethyl)-3-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea

1-(furan-2-ylmethyl)-3-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea (PubChem CID 136737217) has the molecular formula C21H21F3N6O3S and a molecular weight of 494.50 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea
PubChem CID136737217
Molecular FormulaC21H21F3N6O3S
Molecular Weight494.50 g/mol
Exact Mass494.13
IUPAC Name1-(furan-2-ylmethyl)-3-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea
SMILESCOc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NNC(=S)NCc4ccco4)c3N2)cc1
InChIInChI=1S/C21H21F3N6O3S/c1-32-13-6-4-12(5-7-13)16-9-17(21(22,23)24)30-18(27-16)15(11-26-30)19(31)28-29-20(34)25-10-14-3-2-8-33-14/h2-8,11,16-17,27H,9-10H2,1H3,(H,28,31)(H2,25,29,34)/t16-,17+/m1/s1
InChIKeyBOZHYJVKSIJHEF-SJORKVTESA-N
XLogP3.45
TPSA105.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

(5S,7S)-N-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141019
(5S,7R)-N-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1141022
N-(furan-2-ylmethyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 646398
1-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135895610
(5R,7S)-5-(4-bromophenyl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1002537
(5S,7S)-5-(furan-2-yl)-N-(furan-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135608624
(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 744120
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
(5R,7R)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135936025
(5S,7S)-5-(1,3-benzodioxol-5-yl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127594
ethyl 5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 4766530
5-(furan-2-yl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3133851

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea (CID 136737217) is 1-(furan-2-ylmethyl)-3-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea is COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)NNC(=S)NCc4ccco4)c3N2)cc1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea?
The InChIKey is BOZHYJVKSIJHEF-SJORKVTESA-N. The full InChI is InChI=1S/C21H21F3N6O3S/c1-32-13-6-4-12(5-7-13)16-9-17(21(22,23)24)30-18(27-16)15(11-26-30)19(31)28-29-20(34)25-10-14-3-2-8-33-14/h2-8,11,16-17,27H,9-10H2,1H3,(H,28,31)(H2,25,29,34)/t16-,17+/m1/s1.
What are the key properties of 1-(furan-2-ylmethyl)-3-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea?
1-(furan-2-ylmethyl)-3-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea has a molecular weight of 494.50 g/mol, XLogP of 3.45, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[[(5R,7S)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]thiourea is sourced from PubChem (CID 136737217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).