N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-4-chloro-1-methylpyrazole-5-carboxamide

C14H23ClN4O2 — CID 99935183

IUPACN-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-4-chloro-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)NC[C@H](O)CN1CCCCCC1
InChIInChI=1S/C14H23ClN4O2/c1-18-13(12(15)9-17-18)14(21)16-8-11(20)10-19-6-4-2-3-5-7-19/h9,11,20H,2-8,10H2,1H3,(H,16,21)/t11-/m0/s1
InChIKeyYCQFOHWTKGAYFF-NSHDSACASA-N
MW314.82 g/mol
LogP1.04
Rot. Bonds5

About N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-4-chloro-1-methylpyrazole-5-carboxamide

N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-4-chloro-1-methylpyrazole-5-carboxamide (PubChem CID 99935183) has the molecular formula C14H23ClN4O2 and a molecular weight of 314.82 g/mol. Its IUPAC name is N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-4-chloro-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-4-chloro-1-methylpyrazole-5-carboxamide
PubChem CID99935183
Molecular FormulaC14H23ClN4O2
Molecular Weight314.82 g/mol
Exact Mass314.15
IUPAC NameN-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-4-chloro-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)NC[C@H](O)CN1CCCCCC1
InChIInChI=1S/C14H23ClN4O2/c1-18-13(12(15)9-17-18)14(21)16-8-11(20)10-19-6-4-2-3-5-7-19/h9,11,20H,2-8,10H2,1H3,(H,16,21)/t11-/m0/s1
InChIKeyYCQFOHWTKGAYFF-NSHDSACASA-N
XLogP1.04
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-1-methyl-N-[1-(pyrrolidin-1-ylmethyl)cyclohexyl]pyrazole-5-carboxamide
CID 77095105
4-chloro-N-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 126429719
4-chloro-1-methylpyrazole-5-carboxylic acid
CID 670823
N-[(4-carbamoylcyclohexyl)methyl]-4-chloro-1-methylpyrazole-5-carboxamide
CID 138036126
4-chloro-N,1-dimethylpyrazole-5-carboxamide
CID 17144538
1-[(2R)-3-(azepan-1-yl)-2-hydroxypropyl]-3-(2-propylpyrazol-3-yl)urea
CID 125167669
1-(3,4-dichlorophenyl)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)urea
CID 110923508
4-chloro-1-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrazole-5-carboxamide
CID 6464749
1-(2,4-dichlorophenyl)-3-[(2R)-2-hydroxy-3-piperidin-1-ylpropyl]urea
CID 51944280
4-(azepan-1-ylmethyl)-1-methylpyrazole-5-carboxylic acid
CID 117216595
1-(4-chloro-1-methylpyrazol-5-yl)-2-[1-(methylamino)cyclohexyl]ethanone
CID 114669462
4-chloro-N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-1-methylpyrazole-5-carboxamide
CID 138034235

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-4-chloro-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-4-chloro-1-methylpyrazole-5-carboxamide (CID 99935183) is N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-4-chloro-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-4-chloro-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-4-chloro-1-methylpyrazole-5-carboxamide is Cn1ncc(Cl)c1C(=O)NC[C@H](O)CN1CCCCCC1.
What is the InChIKey of N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-4-chloro-1-methylpyrazole-5-carboxamide?
The InChIKey is YCQFOHWTKGAYFF-NSHDSACASA-N. The full InChI is InChI=1S/C14H23ClN4O2/c1-18-13(12(15)9-17-18)14(21)16-8-11(20)10-19-6-4-2-3-5-7-19/h9,11,20H,2-8,10H2,1H3,(H,16,21)/t11-/m0/s1.
What are the key properties of N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-4-chloro-1-methylpyrazole-5-carboxamide?
N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-4-chloro-1-methylpyrazole-5-carboxamide has a molecular weight of 314.82 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(azepan-1-yl)-2-hydroxypropyl]-4-chloro-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 99935183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).