1-(1-cyclopentyl-4-methylpyrazol-5-yl)-3-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea

C21H29N5O — CID 125170165

IUPAC1-(1-cyclopentyl-4-methylpyrazol-5-yl)-3-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea
SMILESCc1cnn(C2CCCC2)c1NC(=O)NC[C@H]1Cc2ccccc2CN1C
InChIInChI=1S/C21H29N5O/c1-15-12-23-26(18-9-5-6-10-18)20(15)24-21(27)22-13-19-11-16-7-3-4-8-17(16)14-25(19)2/h3-4,7-8,12,18-19H,5-6,9-11,13-14H2,1-2H3,(H2,22,24,27)/t19-/m1/s1
InChIKeyXIKQBRLLUSSXGT-LJQANCHMSA-N
MW367.50 g/mol
LogP3.48
Rot. Bonds4

About 1-(1-cyclopentyl-4-methylpyrazol-5-yl)-3-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea

1-(1-cyclopentyl-4-methylpyrazol-5-yl)-3-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea (PubChem CID 125170165) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-(1-cyclopentyl-4-methylpyrazol-5-yl)-3-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(1-cyclopentyl-4-methylpyrazol-5-yl)-3-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea
PubChem CID125170165
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name1-(1-cyclopentyl-4-methylpyrazol-5-yl)-3-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea
SMILESCc1cnn(C2CCCC2)c1NC(=O)NC[C@H]1Cc2ccccc2CN1C
InChIInChI=1S/C21H29N5O/c1-15-12-23-26(18-9-5-6-10-18)20(15)24-21(27)22-13-19-11-16-7-3-4-8-17(16)14-25(19)2/h3-4,7-8,12,18-19H,5-6,9-11,13-14H2,1-2H3,(H2,22,24,27)/t19-/m1/s1
InChIKeyXIKQBRLLUSSXGT-LJQANCHMSA-N
XLogP3.48
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-aminopyrazol-1-yl)-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]acetamide
CID 125174227
1-(1-cyclopentyl-4-methylpyrazol-5-yl)-3-[3-(pyridin-3-ylamino)propyl]urea
CID 72843536
1-(1-cyclopentyl-4-methylpyrazol-5-yl)-3-[(2S)-2-(furan-2-ylmethyl)-3-hydroxypropyl]urea
CID 125165565
1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 72938159
1-[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]-3-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea
CID 135214409
1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]-3-(2-methyl-1-phenylpropan-2-yl)urea
CID 135214421
5-fluoro-N-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]pyridine-3-carboxamide
CID 124756454
N-(1-cyclopentyl-4-methylpyrazol-5-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 134706474
2-anilino-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]pyrimidine-5-carboxamide
CID 72849015
N-(1-cyclopentyl-4-methylpyrazol-5-yl)-2-[(4-fluorophenyl)methyl-methylamino]acetamide
CID 134696922
1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-3-[1-(6-methylnaphthalen-2-yl)ethyl]urea
CID 135214297
2-(2-ethylimidazol-1-yl)-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]acetamide
CID 91829015

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentyl-4-methylpyrazol-5-yl)-3-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea?
The IUPAC name of 1-(1-cyclopentyl-4-methylpyrazol-5-yl)-3-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea (CID 125170165) is 1-(1-cyclopentyl-4-methylpyrazol-5-yl)-3-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea.
What is the SMILES notation for 1-(1-cyclopentyl-4-methylpyrazol-5-yl)-3-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea?
The canonical SMILES for 1-(1-cyclopentyl-4-methylpyrazol-5-yl)-3-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea is Cc1cnn(C2CCCC2)c1NC(=O)NC[C@H]1Cc2ccccc2CN1C.
What is the InChIKey of 1-(1-cyclopentyl-4-methylpyrazol-5-yl)-3-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea?
The InChIKey is XIKQBRLLUSSXGT-LJQANCHMSA-N. The full InChI is InChI=1S/C21H29N5O/c1-15-12-23-26(18-9-5-6-10-18)20(15)24-21(27)22-13-19-11-16-7-3-4-8-17(16)14-25(19)2/h3-4,7-8,12,18-19H,5-6,9-11,13-14H2,1-2H3,(H2,22,24,27)/t19-/m1/s1.
What are the key properties of 1-(1-cyclopentyl-4-methylpyrazol-5-yl)-3-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea?
1-(1-cyclopentyl-4-methylpyrazol-5-yl)-3-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea has a molecular weight of 367.50 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentyl-4-methylpyrazol-5-yl)-3-[[(3R)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methyl]urea is sourced from PubChem (CID 125170165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).