1-(2-cyanoethyl)-1-cyclopropyl-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea

C18H21N5O — CID 71992220

IUPAC1-(2-cyanoethyl)-1-cyclopropyl-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea
SMILESCc1cnn(Cc2ccc(NC(=O)N(CCC#N)C3CC3)cc2)c1
InChIInChI=1S/C18H21N5O/c1-14-11-20-22(12-14)13-15-3-5-16(6-4-15)21-18(24)23(10-2-9-19)17-7-8-17/h3-6,11-12,17H,2,7-8,10,13H2,1H3,(H,21,24)
InChIKeyMQRSDRDTDIREEK-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.15
Rot. Bonds6

About 1-(2-cyanoethyl)-1-cyclopropyl-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea

1-(2-cyanoethyl)-1-cyclopropyl-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea (PubChem CID 71992220) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-cyclopropyl-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-cyclopropyl-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea
PubChem CID71992220
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name1-(2-cyanoethyl)-1-cyclopropyl-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea
SMILESCc1cnn(Cc2ccc(NC(=O)N(CCC#N)C3CC3)cc2)c1
InChIInChI=1S/C18H21N5O/c1-14-11-20-22(12-14)13-15-3-5-16(6-4-15)21-18(24)23(10-2-9-19)17-7-8-17/h3-6,11-12,17H,2,7-8,10,13H2,1H3,(H,21,24)
InChIKeyMQRSDRDTDIREEK-UHFFFAOYSA-N
XLogP3.15
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-cyanoethyl)-1-cyclopropyl-3-(3-methylphenyl)urea
CID 54949101
2-(1-hydroxycyclohexyl)-N-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]acetamide
CID 111538363
1-(2-hydroxyethyl)-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea
CID 111111772
1-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]ethanone
CID 170580245
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]cyclopropanecarboxamide
CID 19400039
1-(1-benzylpiperidin-4-yl)-1-(2-cyanoethyl)-3-(2-methoxyphenyl)urea
CID 4046036
2-(aminomethyl)-4-methyl-N-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]pentanamide
CID 86813981
N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-cyanoacetamide
CID 168521847
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-methylpyrazol-1-yl)acetamide
CID 19526387
1-(2-cyanoethyl)-1-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-yl)urea
CID 71870344
1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-3-carbonitrile
CID 151524660
(3S)-N-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]oxolan-3-amine
CID 97325385

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-1-cyclopropyl-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-(2-cyanoethyl)-1-cyclopropyl-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea (CID 71992220) is 1-(2-cyanoethyl)-1-cyclopropyl-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-(2-cyanoethyl)-1-cyclopropyl-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-(2-cyanoethyl)-1-cyclopropyl-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea is Cc1cnn(Cc2ccc(NC(=O)N(CCC#N)C3CC3)cc2)c1.
What is the InChIKey of 1-(2-cyanoethyl)-1-cyclopropyl-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea?
The InChIKey is MQRSDRDTDIREEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-14-11-20-22(12-14)13-15-3-5-16(6-4-15)21-18(24)23(10-2-9-19)17-7-8-17/h3-6,11-12,17H,2,7-8,10,13H2,1H3,(H,21,24).
What are the key properties of 1-(2-cyanoethyl)-1-cyclopropyl-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea?
1-(2-cyanoethyl)-1-cyclopropyl-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea has a molecular weight of 323.40 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-cyclopropyl-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 71992220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).