3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide

C22H25ClN6O2 — CID 121364648

IUPAC3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide
SMILESNc1nn(Cc2ccc(N3CCCC3)nc2)cc1C(=O)NCCOc1cccc(Cl)c1
InChIInChI=1S/C22H25ClN6O2/c23-17-4-3-5-18(12-17)31-11-8-25-22(30)19-15-29(27-21(19)24)14-16-6-7-20(26-13-16)28-9-1-2-10-28/h3-7,12-13,15H,1-2,8-11,14H2,(H2,24,27)(H,25,30)
InChIKeyGLDWFNRLYGEHRT-UHFFFAOYSA-N
MW440.94 g/mol
LogP2.97
Rot. Bonds8

About 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide

3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide (PubChem CID 121364648) has the molecular formula C22H25ClN6O2 and a molecular weight of 440.94 g/mol. Its IUPAC name is 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide
PubChem CID121364648
Molecular FormulaC22H25ClN6O2
Molecular Weight440.94 g/mol
Exact Mass440.17
IUPAC Name3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide
SMILESNc1nn(Cc2ccc(N3CCCC3)nc2)cc1C(=O)NCCOc1cccc(Cl)c1
InChIInChI=1S/C22H25ClN6O2/c23-17-4-3-5-18(12-17)31-11-8-25-22(30)19-15-29(27-21(19)24)14-16-6-7-20(26-13-16)28-9-1-2-10-28/h3-7,12-13,15H,1-2,8-11,14H2,(H2,24,27)(H,25,30)
InChIKeyGLDWFNRLYGEHRT-UHFFFAOYSA-N
XLogP2.97
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.94
LogP ≤ 52.97
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

3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrazole-4-carboxamide
CID 121364564
1-benzyl-3-(3-methoxyphenyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide
CID 38528549
N-[2-(3-chlorophenoxy)ethyl]-3-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 121364647
2,5-dichloro-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 55735153
5-chloro-2-fluoro-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzamide
CID 71842572
5-amino-N-[2-(3-chlorophenoxy)ethyl]-1-(1H-indazol-5-ylmethyl)pyrazole-4-carboxamide
CID 121364657
N-[2-(3-methoxyphenoxy)ethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 46413657
2-(3-methoxyphenyl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide
CID 38528215
N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 126614088
1-amino-N-[2-(3-chlorophenoxy)ethyl]cyclopropane-1-carboxamide
CID 119734966
N-[2-(3-chlorophenoxy)ethyl]-5-cyclopropyl-1H-pyrazole-4-carboxamide
CID 86815974
N-[2-(3-chlorophenoxy)ethyl]pyridine-3-carboxamide
CID 113099430

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide (CID 121364648) is 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide is Nc1nn(Cc2ccc(N3CCCC3)nc2)cc1C(=O)NCCOc1cccc(Cl)c1.
What is the InChIKey of 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide?
The InChIKey is GLDWFNRLYGEHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2/c23-17-4-3-5-18(12-17)31-11-8-25-22(30)19-15-29(27-21(19)24)14-16-6-7-20(26-13-16)28-9-1-2-10-28/h3-7,12-13,15H,1-2,8-11,14H2,(H2,24,27)(H,25,30).
What are the key properties of 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide?
3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide has a molecular weight of 440.94 g/mol, XLogP of 2.97, 8 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-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121364648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).