3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[[methyl(pyridin-2-yl)amino]methyl]phenyl]methyl]pyrazole-4-carboxamide

C26H27ClN6O2 — CID 121364671

IUPAC3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[[methyl(pyridin-2-yl)amino]methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCN(Cc1ccc(Cn2cc(C(=O)NCCOc3cccc(Cl)c3)c(N)n2)cc1)c1ccccn1
InChIInChI=1S/C26H27ClN6O2/c1-32(24-7-2-3-12-29-24)16-19-8-10-20(11-9-19)17-33-18-23(25(28)31-33)26(34)30-13-14-35-22-6-4-5-21(27)15-22/h2-12,15,18H,13-14,16-17H2,1H3,(H2,28,31)(H,30,34)
InChIKeyDZOWXBNYWKUPJY-UHFFFAOYSA-N
MW491.00 g/mol
LogP4.01
Rot. Bonds10

About 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[[methyl(pyridin-2-yl)amino]methyl]phenyl]methyl]pyrazole-4-carboxamide

3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[[methyl(pyridin-2-yl)amino]methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121364671) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[[methyl(pyridin-2-yl)amino]methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[[methyl(pyridin-2-yl)amino]methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID121364671
Molecular FormulaC26H27ClN6O2
Molecular Weight491.00 g/mol
Exact Mass490.19
IUPAC Name3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[[methyl(pyridin-2-yl)amino]methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCN(Cc1ccc(Cn2cc(C(=O)NCCOc3cccc(Cl)c3)c(N)n2)cc1)c1ccccn1
InChIInChI=1S/C26H27ClN6O2/c1-32(24-7-2-3-12-29-24)16-19-8-10-20(11-9-19)17-33-18-23(25(28)31-33)26(34)30-13-14-35-22-6-4-5-21(27)15-22/h2-12,15,18H,13-14,16-17H2,1H3,(H2,28,31)(H,30,34)
InChIKeyDZOWXBNYWKUPJY-UHFFFAOYSA-N
XLogP4.01
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

HCAR2 agonist 1
CID 25101223
rac-3-(4-isopropylphenyl)-7-methyl-N-(1-phenoxypropan-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 44579762
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 56835923
US10781181, Example 100
CID 121364592
US10781181, Example 1
CID 132043552
(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[[2-[(6-pyrazol-1-yl-2-pyridinyl)oxy]ethylamino]methyl]piperidin-1-yl]methanone
CID 132247306
US10246466, Example 20
CID 91826251
US10246466, Example 43
CID 118265484
US10246466, Example 39
CID 118265507
3-(4-isopropylphenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 44580008
(8S,18R)-12-chloro-8,18-dimethyl-9,20-dioxa-1,2,6,17,23-pentazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-5-one
CID 168293944
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(phenoxymethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 56835798

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[[methyl(pyridin-2-yl)amino]methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[[methyl(pyridin-2-yl)amino]methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 121364671) is 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[[methyl(pyridin-2-yl)amino]methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[[methyl(pyridin-2-yl)amino]methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[[methyl(pyridin-2-yl)amino]methyl]phenyl]methyl]pyrazole-4-carboxamide is CN(Cc1ccc(Cn2cc(C(=O)NCCOc3cccc(Cl)c3)c(N)n2)cc1)c1ccccn1.
What is the InChIKey of 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[[methyl(pyridin-2-yl)amino]methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is DZOWXBNYWKUPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-32(24-7-2-3-12-29-24)16-19-8-10-20(11-9-19)17-33-18-23(25(28)31-33)26(34)30-13-14-35-22-6-4-5-21(27)15-22/h2-12,15,18H,13-14,16-17H2,1H3,(H2,28,31)(H,30,34).
What are the key properties of 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[[methyl(pyridin-2-yl)amino]methyl]phenyl]methyl]pyrazole-4-carboxamide?
3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[[methyl(pyridin-2-yl)amino]methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 491.00 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[4-[[methyl(pyridin-2-yl)amino]methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121364671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).