N-[4-(azetidin-3-ylsulfanyl)phenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide;N-[4-(azetidin-3-ylsulfanyl)phenyl]-2-cyclopropylpyrimidine-5-carboxamide

C33H35ClN8O2S2 — CID 118903734

IUPACN-[4-(azetidin-3-ylsulfanyl)phenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide;N-[4-(azetidin-3-ylsulfanyl)phenyl]-2-cyclopropylpyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(SC2CNC2)cc1)c1cnc(C2CC2)nc1.O=C(Nc1ccc(SC2CNC2)cc1)c1n[nH]c(C2CC2)c1Cl
InChIInChI=1S/C17H18N4OS.C16H17ClN4OS/c22-17(12-7-19-16(20-8-12)11-1-2-11)21-13-3-5-14(6-4-13)23-15-9-18-10-15;17-13-14(9-1-2-9)20-21-15(13)16(22)19-10-3-5-11(6-4-10)23-12-7-18-8-12/h3-8,11,15,18H,1-2,9-10H2,(H,21,22);3-6,9,12,18H,1-2,7-8H2,(H,19,22)(H,20,21)
InChIKeyVHUXWGGBHTZRCD-UHFFFAOYSA-N
MW675.28 g/mol
LogP5.93
Rot. Bonds10

About N-[4-(azetidin-3-ylsulfanyl)phenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide;N-[4-(azetidin-3-ylsulfanyl)phenyl]-2-cyclopropylpyrimidine-5-carboxamide

N-[4-(azetidin-3-ylsulfanyl)phenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide;N-[4-(azetidin-3-ylsulfanyl)phenyl]-2-cyclopropylpyrimidine-5-carboxamide (PubChem CID 118903734) has the molecular formula C33H35ClN8O2S2 and a molecular weight of 675.28 g/mol. Its IUPAC name is N-[4-(azetidin-3-ylsulfanyl)phenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide;N-[4-(azetidin-3-ylsulfanyl)phenyl]-2-cyclopropylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(azetidin-3-ylsulfanyl)phenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide;N-[4-(azetidin-3-ylsulfanyl)phenyl]-2-cyclopropylpyrimidine-5-carboxamide
PubChem CID118903734
Molecular FormulaC33H35ClN8O2S2
Molecular Weight675.28 g/mol
Exact Mass674.20
IUPAC NameN-[4-(azetidin-3-ylsulfanyl)phenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide;N-[4-(azetidin-3-ylsulfanyl)phenyl]-2-cyclopropylpyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(SC2CNC2)cc1)c1cnc(C2CC2)nc1.O=C(Nc1ccc(SC2CNC2)cc1)c1n[nH]c(C2CC2)c1Cl
InChIInChI=1S/C17H18N4OS.C16H17ClN4OS/c22-17(12-7-19-16(20-8-12)11-1-2-11)21-13-3-5-14(6-4-13)23-15-9-18-10-15;17-13-14(9-1-2-9)20-21-15(13)16(22)19-10-3-5-11(6-4-10)23-12-7-18-8-12/h3-8,11,15,18H,1-2,9-10H2,(H,21,22);3-6,9,12,18H,1-2,7-8H2,(H,19,22)(H,20,21)
InChIKeyVHUXWGGBHTZRCD-UHFFFAOYSA-N
XLogP5.93
TPSA136.72 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.28
LogP ≤ 55.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[4-(azetidin-3-ylsulfanyl)phenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide;N-[4-(azetidin-3-ylsulfanyl)phenyl]-2-cyclopropylpyrimidine-5-carboxamide with MolForge

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Related Compounds

4-chloro-5-cyclopropyl-N-[4-[(3-fluoroazetidin-3-yl)methyl]phenyl]-1H-pyrazole-3-carboxamide
CID 118903584
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CID 62075638
4-chloro-5-cyclopropyl-N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1H-pyrazole-3-carboxamide
CID 75378792
4-chloro-5-cyclopropyl-N-(2-methoxy-5-methylphenyl)-1H-pyrazole-3-carboxamide
CID 71855633
4-amino-N-(3-chloro-4-cyanophenyl)-5-cyclopropyl-1H-pyrazole-3-carboxamide
CID 62077623
4-amino-5-cyclopropyl-N-[4-(dimethylamino)phenyl]-1H-pyrazole-3-carboxamide
CID 62078614
4-amino-5-cyclopropyl-N-(4-ethylphenyl)-1H-pyrazole-3-carboxamide
CID 62077284
N-[3-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-4-fluorophenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide
CID 67233228
4,5-dichloro-N-(4-chlorophenyl)-1H-pyrazole-3-carboxamide
CID 16659765
2-cyclopropyl-N-(1-methylindazol-5-yl)pyrimidine-5-carboxamide
CID 167977178
2-cyclopropyl-N-[4-[[(2R)-2-ethylmorpholin-2-yl]methyl]phenyl]pyrimidine-5-carboxamide
CID 126653558
4-chloro-N-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 16659768

Frequently Asked Questions

What is the IUPAC name of N-[4-(azetidin-3-ylsulfanyl)phenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide;N-[4-(azetidin-3-ylsulfanyl)phenyl]-2-cyclopropylpyrimidine-5-carboxamide?
The IUPAC name of N-[4-(azetidin-3-ylsulfanyl)phenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide;N-[4-(azetidin-3-ylsulfanyl)phenyl]-2-cyclopropylpyrimidine-5-carboxamide (CID 118903734) is N-[4-(azetidin-3-ylsulfanyl)phenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide;N-[4-(azetidin-3-ylsulfanyl)phenyl]-2-cyclopropylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-(azetidin-3-ylsulfanyl)phenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide;N-[4-(azetidin-3-ylsulfanyl)phenyl]-2-cyclopropylpyrimidine-5-carboxamide?
The canonical SMILES for N-[4-(azetidin-3-ylsulfanyl)phenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide;N-[4-(azetidin-3-ylsulfanyl)phenyl]-2-cyclopropylpyrimidine-5-carboxamide is O=C(Nc1ccc(SC2CNC2)cc1)c1cnc(C2CC2)nc1.O=C(Nc1ccc(SC2CNC2)cc1)c1n[nH]c(C2CC2)c1Cl.
What is the InChIKey of N-[4-(azetidin-3-ylsulfanyl)phenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide;N-[4-(azetidin-3-ylsulfanyl)phenyl]-2-cyclopropylpyrimidine-5-carboxamide?
The InChIKey is VHUXWGGBHTZRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS.C16H17ClN4OS/c22-17(12-7-19-16(20-8-12)11-1-2-11)21-13-3-5-14(6-4-13)23-15-9-18-10-15;17-13-14(9-1-2-9)20-21-15(13)16(22)19-10-3-5-11(6-4-10)23-12-7-18-8-12/h3-8,11,15,18H,1-2,9-10H2,(H,21,22);3-6,9,12,18H,1-2,7-8H2,(H,19,22)(H,20,21).
What are the key properties of N-[4-(azetidin-3-ylsulfanyl)phenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide;N-[4-(azetidin-3-ylsulfanyl)phenyl]-2-cyclopropylpyrimidine-5-carboxamide?
N-[4-(azetidin-3-ylsulfanyl)phenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide;N-[4-(azetidin-3-ylsulfanyl)phenyl]-2-cyclopropylpyrimidine-5-carboxamide has a molecular weight of 675.28 g/mol, XLogP of 5.93, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azetidin-3-ylsulfanyl)phenyl]-4-chloro-5-cyclopropyl-1H-pyrazole-3-carboxamide;N-[4-(azetidin-3-ylsulfanyl)phenyl]-2-cyclopropylpyrimidine-5-carboxamide is sourced from PubChem (CID 118903734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).