N-[[(4S)-4-hydroxyazepan-4-yl]methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

C18H24N4O3 — CID 95719731

IUPACN-[[(4S)-4-hydroxyazepan-4-yl]methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NC[C@]3(O)CCCNCC3)[nH]n2)cc1
InChIInChI=1S/C18H24N4O3/c1-25-14-5-3-13(4-6-14)15-11-16(22-21-15)17(23)20-12-18(24)7-2-9-19-10-8-18/h3-6,11,19,24H,2,7-10,12H2,1H3,(H,20,23)(H,21,22)/t18-/m0/s1
InChIKeyUKFFAKMOAGIEBB-SFHVURJKSA-N
MW344.42 g/mol
LogP1.32
Rot. Bonds5

About N-[[(4S)-4-hydroxyazepan-4-yl]methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

N-[[(4S)-4-hydroxyazepan-4-yl]methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 95719731) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is N-[[(4S)-4-hydroxyazepan-4-yl]methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(4S)-4-hydroxyazepan-4-yl]methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID95719731
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC NameN-[[(4S)-4-hydroxyazepan-4-yl]methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NC[C@]3(O)CCCNCC3)[nH]n2)cc1
InChIInChI=1S/C18H24N4O3/c1-25-14-5-3-13(4-6-14)15-11-16(22-21-15)17(23)20-12-18(24)7-2-9-19-10-8-18/h3-6,11,19,24H,2,7-10,12H2,1H3,(H,20,23)(H,21,22)/t18-/m0/s1
InChIKeyUKFFAKMOAGIEBB-SFHVURJKSA-N
XLogP1.32
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 70732817
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3-(4-methoxyphenyl)-N-(2-methyl-2-piperidin-1-ylpropyl)-1H-pyrazole-5-carboxamide
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3-(4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
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N-[2-(diethylamino)ethyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19508966
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Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-4-hydroxyazepan-4-yl]methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[[(4S)-4-hydroxyazepan-4-yl]methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide (CID 95719731) is N-[[(4S)-4-hydroxyazepan-4-yl]methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[[(4S)-4-hydroxyazepan-4-yl]methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[[(4S)-4-hydroxyazepan-4-yl]methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)NC[C@]3(O)CCCNCC3)[nH]n2)cc1.
What is the InChIKey of N-[[(4S)-4-hydroxyazepan-4-yl]methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is UKFFAKMOAGIEBB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-25-14-5-3-13(4-6-14)15-11-16(22-21-15)17(23)20-12-18(24)7-2-9-19-10-8-18/h3-6,11,19,24H,2,7-10,12H2,1H3,(H,20,23)(H,21,22)/t18-/m0/s1.
What are the key properties of N-[[(4S)-4-hydroxyazepan-4-yl]methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[[(4S)-4-hydroxyazepan-4-yl]methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 1.32, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-4-hydroxyazepan-4-yl]methyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 95719731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).