1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea

C13H16ClN5O2 — CID 97084500

IUPAC1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea
SMILESCC[C@@H](CO)NC(=O)Nc1ccn(-c2ncccc2Cl)n1
InChIInChI=1S/C13H16ClN5O2/c1-2-9(8-20)16-13(21)17-11-5-7-19(18-11)12-10(14)4-3-6-15-12/h3-7,9,20H,2,8H2,1H3,(H2,16,17,18,21)/t9-/m0/s1
InChIKeyKNEXLILXNNGXIM-VIFPVBQESA-N
MW309.76 g/mol
LogP1.81
Rot. Bonds5

About 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea

1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea (PubChem CID 97084500) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea.

Molecular Properties

Compound Name1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea
PubChem CID97084500
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Name1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea
SMILESCC[C@@H](CO)NC(=O)Nc1ccn(-c2ncccc2Cl)n1
InChIInChI=1S/C13H16ClN5O2/c1-2-9(8-20)16-13(21)17-11-5-7-19(18-11)12-10(14)4-3-6-15-12/h3-7,9,20H,2,8H2,1H3,(H2,16,17,18,21)/t9-/m0/s1
InChIKeyKNEXLILXNNGXIM-VIFPVBQESA-N
XLogP1.81
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloropyridin-2-yl)-1H-pyrazol-3-amine
CID 61177345
1-[1-(2-Methoxyethyl)pyrazol-3-yl]-3-pyridin-2-ylurea
CID 53546843
N-(5-chloro-2-pyridinyl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]propanamide
CID 53622029
N-(5-chloro-2-pyridinyl)-2-[1-(4-methylpyrazol-1-yl)propan-2-ylamino]acetamide
CID 56780271
1-[1-(3-Chloro-2-pyridinyl)pyrrolidin-3-yl]-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 71920845
N-(5-chloro-2-pyridinyl)-2-[2-(4-methylpyrazol-1-yl)ethylamino]acetamide
CID 72044008
(s)-1-(3-chloropyridin-2-yl)-N-(1-hydroxypropan-2-yl)-3-(trifluoromethyl)-1h-pyrazole-4-carboxamide
CID 129858191
1-(3-chloro-2-pyridinyl)-3-(difluoromethyl)-N-[(2S)-1-hydroxypropan-2-yl]pyrazole-4-carboxamide
CID 139238101
1-Cyclopentyl-3-[1-(2-pyridyl)pyrazol-3-yl]urea
CID 155925356
1-[1-(3-Chloro-2-pyridinyl)pyrazol-3-yl]-3-[2-(dimethylamino)ethyl]urea
CID 75500166
1-[1-(3-Chloro-2-pyridinyl)pyrazol-3-yl]-3-(2-methylprop-2-enyl)urea
CID 91649929
(3S)-N-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 97084720

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
The IUPAC name of 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea (CID 97084500) is 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea.
What is the SMILES notation for 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
The canonical SMILES for 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea is CC[C@@H](CO)NC(=O)Nc1ccn(-c2ncccc2Cl)n1.
What is the InChIKey of 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
The InChIKey is KNEXLILXNNGXIM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16ClN5O2/c1-2-9(8-20)16-13(21)17-11-5-7-19(18-11)12-10(14)4-3-6-15-12/h3-7,9,20H,2,8H2,1H3,(H2,16,17,18,21)/t9-/m0/s1.
What are the key properties of 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea has a molecular weight of 309.76 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-3-[(2S)-1-hydroxybutan-2-yl]urea is sourced from PubChem (CID 97084500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).