1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea

C18H23N5O2 — CID 99579597

IUPAC1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea
SMILESCc1cc(C[C@H](C)NC(=O)Nc2ccc(OC(C)C)c(C#N)c2)n[nH]1
InChIInChI=1S/C18H23N5O2/c1-11(2)25-17-6-5-15(9-14(17)10-19)21-18(24)20-12(3)7-16-8-13(4)22-23-16/h5-6,8-9,11-12H,7H2,1-4H3,(H,22,23)(H2,20,21,24)/t12-/m0/s1
InChIKeyBQANLAFSCNOBSS-LBPRGKRZSA-N
MW341.42 g/mol
LogP3.13
Rot. Bonds6

About 1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea

1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea (PubChem CID 99579597) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea
PubChem CID99579597
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea
SMILESCc1cc(C[C@H](C)NC(=O)Nc2ccc(OC(C)C)c(C#N)c2)n[nH]1
InChIInChI=1S/C18H23N5O2/c1-11(2)25-17-6-5-15(9-14(17)10-19)21-18(24)20-12(3)7-16-8-13(4)22-23-16/h5-6,8-9,11-12H,7H2,1-4H3,(H,22,23)(H2,20,21,24)/t12-/m0/s1
InChIKeyBQANLAFSCNOBSS-LBPRGKRZSA-N
XLogP3.13
TPSA102.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluorophenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea
CID 97069201
N,N,2-trimethyl-5-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]carbamoylamino]benzamide
CID 99715690
1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-3-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea
CID 86799814
1-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
CID 99583562
1-(1-ethylindol-6-yl)-3-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea
CID 86816676
1-(3,5-difluoro-4-methylsulfanylphenyl)-3-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea
CID 99606047
1-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-(5-methyl-2-pyridinyl)urea
CID 99595123
1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(1R,2S)-1-(dimethylamino)-1-phenylpropan-2-yl]urea
CID 99800243
1-[2-(dimethylamino)pyrimidin-5-yl]-3-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea
CID 99581238
1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea
CID 99705670
2-chloro-4-[[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]carbamoylamino]-N-propylbenzamide
CID 124593965
1-(4,6-dimethyl-2-pyridinyl)-3-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea
CID 99624390

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea?
The IUPAC name of 1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea (CID 99579597) is 1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea.
What is the SMILES notation for 1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea?
The canonical SMILES for 1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea is Cc1cc(C[C@H](C)NC(=O)Nc2ccc(OC(C)C)c(C#N)c2)n[nH]1.
What is the InChIKey of 1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea?
The InChIKey is BQANLAFSCNOBSS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-11(2)25-17-6-5-15(9-14(17)10-19)21-18(24)20-12(3)7-16-8-13(4)22-23-16/h5-6,8-9,11-12H,7H2,1-4H3,(H,22,23)(H2,20,21,24)/t12-/m0/s1.
What are the key properties of 1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea?
1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea has a molecular weight of 341.42 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4-propan-2-yloxyphenyl)-3-[(2S)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]urea is sourced from PubChem (CID 99579597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).