1-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea

C14H21N5O2 — CID 97253548

IUPAC1-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea
SMILESCc1cc(NC(=O)NC[C@@H]2CCC[C@H]2O)nn1CCC#N
InChIInChI=1S/C14H21N5O2/c1-10-8-13(18-19(10)7-3-6-15)17-14(21)16-9-11-4-2-5-12(11)20/h8,11-12,20H,2-5,7,9H2,1H3,(H2,16,17,18,21)/t11-,12+/m0/s1
InChIKeyPEDQBMUVZHZPKR-NWDGAFQWSA-N
MW291.36 g/mol
LogP1.39
Rot. Bonds5

About 1-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea

1-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea (PubChem CID 97253548) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 1-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea.

Molecular Properties

Compound Name1-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea
PubChem CID97253548
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Name1-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea
SMILESCc1cc(NC(=O)NC[C@@H]2CCC[C@H]2O)nn1CCC#N
InChIInChI=1S/C14H21N5O2/c1-10-8-13(18-19(10)7-3-6-15)17-14(21)16-9-11-4-2-5-12(11)20/h8,11-12,20H,2-5,7,9H2,1H3,(H2,16,17,18,21)/t11-,12+/m0/s1
InChIKeyPEDQBMUVZHZPKR-NWDGAFQWSA-N
XLogP1.39
TPSA102.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea with MolForge

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Related Compounds

1-(1,5-dimethylpyrazol-3-yl)-3-(oxolan-2-ylmethyl)urea
CID 108813280
(2S,4S)-N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methoxy-1-methylpyrrolidine-2-carboxamide
CID 128986038
(2R,3R)-N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-(2-methylpyrazol-3-yl)oxane-3-carboxamide
CID 128986031
(3S,4S)-1-benzyl-N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-methylpyrrolidine-3-carboxamide
CID 128986087
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(2-hydroxycyclopentyl)methyl]-N-methylpropanamide
CID 109399955
1-(3,5-dichlorophenyl)-3-[(2-hydroxycyclopentyl)methyl]urea
CID 103709987
1-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-cyclopropylurea
CID 47200898
2-cyano-N-[(2-hydroxycyclohexyl)methyl]-2-methylpropanamide
CID 64910829
N-[(2-hydroxycyclopentyl)methyl]-5-methylfuran-3-carboxamide
CID 114821777
1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-(3-methylphenyl)urea
CID 95634979
1-[[(1S,2S)-2-hydroxycyclopentyl]methyl]-3-(3-methyl-4-pyrrolidin-1-ylphenyl)urea
CID 96517982
N-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-4-hydroxy-1-(2,4,6-trichlorophenyl)pyrazole-3-carboxamide
CID 166193506

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea?
The IUPAC name of 1-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea (CID 97253548) is 1-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea.
What is the SMILES notation for 1-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea?
The canonical SMILES for 1-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea is Cc1cc(NC(=O)NC[C@@H]2CCC[C@H]2O)nn1CCC#N.
What is the InChIKey of 1-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea?
The InChIKey is PEDQBMUVZHZPKR-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-10-8-13(18-19(10)7-3-6-15)17-14(21)16-9-11-4-2-5-12(11)20/h8,11-12,20H,2-5,7,9H2,1H3,(H2,16,17,18,21)/t11-,12+/m0/s1.
What are the key properties of 1-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea?
1-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea has a molecular weight of 291.36 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyanoethyl)-5-methylpyrazol-3-yl]-3-[[(1S,2R)-2-hydroxycyclopentyl]methyl]urea is sourced from PubChem (CID 97253548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).