1-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-3-[(3S)-2-oxoazepan-3-yl]urea

C18H23N5O2 — CID 97335863

IUPAC1-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESCc1ccc(-n2nc(NC(=O)N[C@H]3CCCCNC3=O)cc2C)cc1
InChIInChI=1S/C18H23N5O2/c1-12-6-8-14(9-7-12)23-13(2)11-16(22-23)21-18(25)20-15-5-3-4-10-19-17(15)24/h6-9,11,15H,3-5,10H2,1-2H3,(H,19,24)(H2,20,21,22,25)/t15-/m0/s1
InChIKeyMLUSKEWQOSFIGQ-HNNXBMFYSA-N
MW341.42 g/mol
LogP2.28
Rot. Bonds3

About 1-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-3-[(3S)-2-oxoazepan-3-yl]urea

1-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-3-[(3S)-2-oxoazepan-3-yl]urea (PubChem CID 97335863) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 1-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-3-[(3S)-2-oxoazepan-3-yl]urea.

Molecular Properties

Compound Name1-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-3-[(3S)-2-oxoazepan-3-yl]urea
PubChem CID97335863
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name1-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-3-[(3S)-2-oxoazepan-3-yl]urea
SMILESCc1ccc(-n2nc(NC(=O)N[C@H]3CCCCNC3=O)cc2C)cc1
InChIInChI=1S/C18H23N5O2/c1-12-6-8-14(9-7-12)23-13(2)11-16(22-23)21-18(25)20-15-5-3-4-10-19-17(15)24/h6-9,11,15H,3-5,10H2,1-2H3,(H,19,24)(H2,20,21,22,25)/t15-/m0/s1
InChIKeyMLUSKEWQOSFIGQ-HNNXBMFYSA-N
XLogP2.28
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-3-[(3S)-2-oxoazepan-3-yl]urea?
The IUPAC name of 1-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-3-[(3S)-2-oxoazepan-3-yl]urea (CID 97335863) is 1-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-3-[(3S)-2-oxoazepan-3-yl]urea.
What is the SMILES notation for 1-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-3-[(3S)-2-oxoazepan-3-yl]urea?
The canonical SMILES for 1-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-3-[(3S)-2-oxoazepan-3-yl]urea is Cc1ccc(-n2nc(NC(=O)N[C@H]3CCCCNC3=O)cc2C)cc1.
What is the InChIKey of 1-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-3-[(3S)-2-oxoazepan-3-yl]urea?
The InChIKey is MLUSKEWQOSFIGQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12-6-8-14(9-7-12)23-13(2)11-16(22-23)21-18(25)20-15-5-3-4-10-19-17(15)24/h6-9,11,15H,3-5,10H2,1-2H3,(H,19,24)(H2,20,21,22,25)/t15-/m0/s1.
What are the key properties of 1-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-3-[(3S)-2-oxoazepan-3-yl]urea?
1-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-3-[(3S)-2-oxoazepan-3-yl]urea has a molecular weight of 341.42 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-1-(4-methylphenyl)pyrazol-3-yl]-3-[(3S)-2-oxoazepan-3-yl]urea is sourced from PubChem (CID 97335863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).