1-[(1S)-1-(4-ethylphenyl)ethyl]-3-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]urea

C20H23N5O — CID 95786593

IUPAC1-[(1S)-1-(4-ethylphenyl)ethyl]-3-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]urea
SMILESCCc1ccc([C@H](C)NC(=O)Nc2cnn(Cc3cccnc3)c2)cc1
InChIInChI=1S/C20H23N5O/c1-3-16-6-8-18(9-7-16)15(2)23-20(26)24-19-12-22-25(14-19)13-17-5-4-10-21-11-17/h4-12,14-15H,3,13H2,1-2H3,(H2,23,24,26)/t15-/m0/s1
InChIKeyYEQMZXYMHDZPMV-HNNXBMFYSA-N
MW349.44 g/mol
LogP3.77
Rot. Bonds6

About 1-[(1S)-1-(4-ethylphenyl)ethyl]-3-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]urea

1-[(1S)-1-(4-ethylphenyl)ethyl]-3-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]urea (PubChem CID 95786593) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-[(1S)-1-(4-ethylphenyl)ethyl]-3-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(4-ethylphenyl)ethyl]-3-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]urea
PubChem CID95786593
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name1-[(1S)-1-(4-ethylphenyl)ethyl]-3-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]urea
SMILESCCc1ccc([C@H](C)NC(=O)Nc2cnn(Cc3cccnc3)c2)cc1
InChIInChI=1S/C20H23N5O/c1-3-16-6-8-18(9-7-16)15(2)23-20(26)24-19-12-22-25(14-19)13-17-5-4-10-21-11-17/h4-12,14-15H,3,13H2,1-2H3,(H2,23,24,26)/t15-/m0/s1
InChIKeyYEQMZXYMHDZPMV-HNNXBMFYSA-N
XLogP3.77
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-ethylphenyl)ethyl]-3-(1-methylpyrazol-4-yl)urea
CID 86987830
1-(1-ethylpyrazol-4-yl)-3-(1-pyridin-4-ylethyl)urea
CID 47200410
1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 95130177
1-[1-(2-methoxyethyl)pyrazol-4-yl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 95130176
1-[(1R)-1-[4-(carbamoylamino)phenyl]ethyl]-3-(1-ethylpyrazol-4-yl)urea
CID 94797599
1-[(1R)-1-phenylethyl]-3-(pyridin-3-ylmethyl)urea
CID 9115545
1-[1-(4-bromophenyl)ethyl]-3-(pyridin-3-ylmethyl)urea
CID 47014437
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-pyridin-3-ylurea
CID 18101908
(2R)-2-(2-cyanophenoxy)-N-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]propanamide
CID 95330972
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111566290
N-[4-[(1S)-1-(pyridin-3-ylmethylcarbamoylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 94038983
[3-[1-(4-ethylphenyl)ethylcarbamoylamino]phenyl] acetate
CID 108865137

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-ethylphenyl)ethyl]-3-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[(1S)-1-(4-ethylphenyl)ethyl]-3-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]urea (CID 95786593) is 1-[(1S)-1-(4-ethylphenyl)ethyl]-3-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[(1S)-1-(4-ethylphenyl)ethyl]-3-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[(1S)-1-(4-ethylphenyl)ethyl]-3-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]urea is CCc1ccc([C@H](C)NC(=O)Nc2cnn(Cc3cccnc3)c2)cc1.
What is the InChIKey of 1-[(1S)-1-(4-ethylphenyl)ethyl]-3-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]urea?
The InChIKey is YEQMZXYMHDZPMV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-3-16-6-8-18(9-7-16)15(2)23-20(26)24-19-12-22-25(14-19)13-17-5-4-10-21-11-17/h4-12,14-15H,3,13H2,1-2H3,(H2,23,24,26)/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-ethylphenyl)ethyl]-3-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]urea?
1-[(1S)-1-(4-ethylphenyl)ethyl]-3-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]urea has a molecular weight of 349.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-ethylphenyl)ethyl]-3-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 95786593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).