1-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea

C17H22ClN5O — CID 125129833

IUPAC1-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea
SMILESCc1ccc(Cl)cc1N1CC[C@@H](CNC(=O)Nc2cnn(C)c2)C1
InChIInChI=1S/C17H22ClN5O/c1-12-3-4-14(18)7-16(12)23-6-5-13(10-23)8-19-17(24)21-15-9-20-22(2)11-15/h3-4,7,9,11,13H,5-6,8,10H2,1-2H3,(H2,19,21,24)/t13-/m0/s1
InChIKeyKACDZFFVSOKQPF-ZDUSSCGKSA-N
MW347.85 g/mol
LogP3.03
Rot. Bonds4

About 1-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea

1-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea (PubChem CID 125129833) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 g/mol. Its IUPAC name is 1-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea
PubChem CID125129833
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC Name1-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea
SMILESCc1ccc(Cl)cc1N1CC[C@@H](CNC(=O)Nc2cnn(C)c2)C1
InChIInChI=1S/C17H22ClN5O/c1-12-3-4-14(18)7-16(12)23-6-5-13(10-23)8-19-17(24)21-15-9-20-22(2)11-15/h3-4,7,9,11,13H,5-6,8,10H2,1-2H3,(H2,19,21,24)/t13-/m0/s1
InChIKeyKACDZFFVSOKQPF-ZDUSSCGKSA-N
XLogP3.03
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 124606069
4-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122000033
1-amino-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 119872997
1-[[(3R)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(2-pyridin-2-ylethyl)urea
CID 95698098
1-butyl-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-6-oxopyridazine-3-carboxamide
CID 51134400
(2S,4S)-N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpiperidine-4-carboxamide
CID 120635256
1-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110927871
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 119873025
N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-5-(cyclopropanecarbonylamino)thiophene-2-carboxamide
CID 86881839
3-[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]propanoic acid
CID 117002604
tert-butyl N-[2-[[N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883852
methyl 1-[N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254418

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea?
The IUPAC name of 1-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea (CID 125129833) is 1-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea?
The canonical SMILES for 1-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea is Cc1ccc(Cl)cc1N1CC[C@@H](CNC(=O)Nc2cnn(C)c2)C1.
What is the InChIKey of 1-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea?
The InChIKey is KACDZFFVSOKQPF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22ClN5O/c1-12-3-4-14(18)7-16(12)23-6-5-13(10-23)8-19-17(24)21-15-9-20-22(2)11-15/h3-4,7,9,11,13H,5-6,8,10H2,1-2H3,(H2,19,21,24)/t13-/m0/s1.
What are the key properties of 1-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea?
1-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea has a molecular weight of 347.85 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-(1-methylpyrazol-4-yl)urea is sourced from PubChem (CID 125129833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).