1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methoxyphenyl)thiourea

C22H22F2N6O2S — CID 4866955

IUPAC1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NNC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)F
InChIInChI=1S/C22H22F2N6O2S/c1-32-18-10-6-5-9-15(18)27-22(33)29-28-21(31)14-12-25-30-17(19(23)24)11-16(26-20(14)30)13-7-3-2-4-8-13/h2-10,12,16-17,19,26H,11H2,1H3,(H,28,31)(H2,27,29,33)
InChIKeyYRUHPTBCFSHZCU-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.89
Rot. Bonds5

About 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methoxyphenyl)thiourea

1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methoxyphenyl)thiourea (PubChem CID 4866955) has the molecular formula C22H22F2N6O2S and a molecular weight of 472.52 g/mol. Its IUPAC name is 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methoxyphenyl)thiourea
PubChem CID4866955
Molecular FormulaC22H22F2N6O2S
Molecular Weight472.52 g/mol
Exact Mass472.15
IUPAC Name1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NNC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)F
InChIInChI=1S/C22H22F2N6O2S/c1-32-18-10-6-5-9-15(18)27-22(33)29-28-21(31)14-12-25-30-17(19(23)24)11-16(26-20(14)30)13-7-3-2-4-8-13/h2-10,12,16-17,19,26H,11H2,1H3,(H,28,31)(H2,27,29,33)
InChIKeyYRUHPTBCFSHZCU-UHFFFAOYSA-N
XLogP3.89
TPSA92.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.89
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-[[(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-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methylphenyl)thiourea
CID 135568028
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
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-(4-ethoxyphenyl)thiourea
CID 135568116
N-(5-tert-butyl-2-methoxyphenyl)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3145609
7-(difluoromethyl)-N-(3-iodophenyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3145608
1-[(2-chlorobenzoyl)amino]-3-(2-methoxyphenyl)thiourea
CID 2796729
(5S,7R)-7-(difluoromethyl)-N-(furan-2-ylmethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 996820
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
(5S,7S)-7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 136786215
[(5R,7R)-7-(difluoromethyl)-5-(4-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone
CID 1151914

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-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methoxyphenyl)thiourea (CID 4866955) is 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methoxyphenyl)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-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)NNC(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)F.
What is the InChIKey of 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methoxyphenyl)thiourea?
The InChIKey is YRUHPTBCFSHZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2S/c1-32-18-10-6-5-9-15(18)27-22(33)29-28-21(31)14-12-25-30-17(19(23)24)11-16(26-20(14)30)13-7-3-2-4-8-13/h2-10,12,16-17,19,26H,11H2,1H3,(H,28,31)(H2,27,29,33).
What are the key properties of 1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methoxyphenyl)thiourea?
1-[[7-(difluoromethyl)-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(2-methoxyphenyl)thiourea has a molecular weight of 472.52 g/mol, XLogP of 3.89, 5 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-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 4866955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).