1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(1S)-1-phenylethyl]urea

C21H18ClN5O — CID 58628491

IUPAC1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(1S)-1-phenylethyl]urea
SMILESC[C@H](NC(=O)Nc1ccn2ncc(-c3cccc(Cl)c3)c2n1)c1ccccc1
InChIInChI=1S/C21H18ClN5O/c1-14(15-6-3-2-4-7-15)24-21(28)26-19-10-11-27-20(25-19)18(13-23-27)16-8-5-9-17(22)12-16/h2-14H,1H3,(H2,24,25,26,28)/t14-/m0/s1
InChIKeyKORYENHFFOKOQT-AWEZNQCLSA-N
MW391.86 g/mol
LogP4.93
Rot. Bonds4

About 1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(1S)-1-phenylethyl]urea

1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(1S)-1-phenylethyl]urea (PubChem CID 58628491) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is 1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(1S)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(1S)-1-phenylethyl]urea
PubChem CID58628491
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(1S)-1-phenylethyl]urea
SMILESC[C@H](NC(=O)Nc1ccn2ncc(-c3cccc(Cl)c3)c2n1)c1ccccc1
InChIInChI=1S/C21H18ClN5O/c1-14(15-6-3-2-4-7-15)24-21(28)26-19-10-11-27-20(25-19)18(13-23-27)16-8-5-9-17(22)12-16/h2-14H,1H3,(H2,24,25,26,28)/t14-/m0/s1
InChIKeyKORYENHFFOKOQT-AWEZNQCLSA-N
XLogP4.93
TPSA71.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628888
4-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexan-1-ol
CID 66598126
N-(benzenesulfonyl)-3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628533
3-(3-chlorophenyl)-N-[2-(2-hydroxyethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628918
3-(3-chlorophenyl)-N-(thian-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-5-amine;ethane
CID 144515394
3-(3-chlorophenyl)-N-[2-[2-(diethylamino)ethyl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628665
[3-[5-(3-chloroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]methanol
CID 59662425
N-[3-[5-(2-hydroxyethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]phenyl]acetamide
CID 24992595
5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid
CID 23444449
1-[1-(3-chlorophenyl)ethyl]-3-(2-methoxyphenyl)urea
CID 51168567
3-(3-chlorophenyl)-N-[2-[(3R)-3-(diethylamino)pyrrolidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628579
3-(3-chlorophenyl)-N-[3-[4-(2-phenylethyl)piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628721

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(1S)-1-phenylethyl]urea?
The IUPAC name of 1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(1S)-1-phenylethyl]urea (CID 58628491) is 1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(1S)-1-phenylethyl]urea.
What is the SMILES notation for 1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(1S)-1-phenylethyl]urea?
The canonical SMILES for 1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(1S)-1-phenylethyl]urea is C[C@H](NC(=O)Nc1ccn2ncc(-c3cccc(Cl)c3)c2n1)c1ccccc1.
What is the InChIKey of 1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(1S)-1-phenylethyl]urea?
The InChIKey is KORYENHFFOKOQT-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18ClN5O/c1-14(15-6-3-2-4-7-15)24-21(28)26-19-10-11-27-20(25-19)18(13-23-27)16-8-5-9-17(22)12-16/h2-14H,1H3,(H2,24,25,26,28)/t14-/m0/s1.
What are the key properties of 1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(1S)-1-phenylethyl]urea?
1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(1S)-1-phenylethyl]urea has a molecular weight of 391.86 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-[(1S)-1-phenylethyl]urea is sourced from PubChem (CID 58628491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).