1-[(1R,3S)-3-methylsulfanylcyclopentyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea

C17H22N4OS — CID 96518795

IUPAC1-[(1R,3S)-3-methylsulfanylcyclopentyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
SMILESCS[C@H]1CC[C@@H](NC(=O)NCc2ccc(-c3ccn[nH]3)cc2)C1
InChIInChI=1S/C17H22N4OS/c1-23-15-7-6-14(10-15)20-17(22)18-11-12-2-4-13(5-3-12)16-8-9-19-21-16/h2-5,8-9,14-15H,6-7,10-11H2,1H3,(H,19,21)(H2,18,20,22)/t14-,15+/m1/s1
InChIKeyZPTRUXRFCPHLRP-CABCVRRESA-N
MW330.46 g/mol
LogP3.16
Rot. Bonds5

About 1-[(1R,3S)-3-methylsulfanylcyclopentyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea

1-[(1R,3S)-3-methylsulfanylcyclopentyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea (PubChem CID 96518795) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 1-[(1R,3S)-3-methylsulfanylcyclopentyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(1R,3S)-3-methylsulfanylcyclopentyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
PubChem CID96518795
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name1-[(1R,3S)-3-methylsulfanylcyclopentyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
SMILESCS[C@H]1CC[C@@H](NC(=O)NCc2ccc(-c3ccn[nH]3)cc2)C1
InChIInChI=1S/C17H22N4OS/c1-23-15-7-6-14(10-15)20-17(22)18-11-12-2-4-13(5-3-12)16-8-9-19-21-16/h2-5,8-9,14-15H,6-7,10-11H2,1H3,(H,19,21)(H2,18,20,22)/t14-,15+/m1/s1
InChIKeyZPTRUXRFCPHLRP-CABCVRRESA-N
XLogP3.16
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,3S)-3-methylsulfanylcyclopentyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea with MolForge

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Related Compounds

1-(dicyclopropylmethyl)-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
CID 71893433
1-[(3S)-2-oxoazepan-3-yl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
CID 97078096
2-cyclopropyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]propanamide
CID 79506463
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529133
1-[[(3S)-oxolan-3-yl]methyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
CID 94181232
1-amino-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
CID 61239452
3-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 102779045
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530029
3-acetamido-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]piperidine-1-carboxamide
CID 51084874
3-amino-3-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]butanamide
CID 64677992
1-(3-hydroxypropyl)-3-[(1R,3S)-3-methylsulfanylcyclopentyl]urea
CID 95968811
5-methyl-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]oxolane-3-carboxamide
CID 114826301

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-methylsulfanylcyclopentyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea?
The IUPAC name of 1-[(1R,3S)-3-methylsulfanylcyclopentyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea (CID 96518795) is 1-[(1R,3S)-3-methylsulfanylcyclopentyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(1R,3S)-3-methylsulfanylcyclopentyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea?
The canonical SMILES for 1-[(1R,3S)-3-methylsulfanylcyclopentyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea is CS[C@H]1CC[C@@H](NC(=O)NCc2ccc(-c3ccn[nH]3)cc2)C1.
What is the InChIKey of 1-[(1R,3S)-3-methylsulfanylcyclopentyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea?
The InChIKey is ZPTRUXRFCPHLRP-CABCVRRESA-N. The full InChI is InChI=1S/C17H22N4OS/c1-23-15-7-6-14(10-15)20-17(22)18-11-12-2-4-13(5-3-12)16-8-9-19-21-16/h2-5,8-9,14-15H,6-7,10-11H2,1H3,(H,19,21)(H2,18,20,22)/t14-,15+/m1/s1.
What are the key properties of 1-[(1R,3S)-3-methylsulfanylcyclopentyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea?
1-[(1R,3S)-3-methylsulfanylcyclopentyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea has a molecular weight of 330.46 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-methylsulfanylcyclopentyl]-3-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea is sourced from PubChem (CID 96518795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).