N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-5-pyrrolidin-3-yl-1H-pyrazole-4-carboxamide

C20H28N6O — CID 167774780

IUPACN-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-5-pyrrolidin-3-yl-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1ccc(CN2CCNCC2)cc1)c1cn[nH]c1C1CCNC1
InChIInChI=1S/C20H28N6O/c27-20(18-13-24-25-19(18)17-5-6-22-12-17)23-11-15-1-3-16(4-2-15)14-26-9-7-21-8-10-26/h1-4,13,17,21-22H,5-12,14H2,(H,23,27)(H,24,25)
InChIKeyZZCXCELNOKXFFF-UHFFFAOYSA-N
MW368.49 g/mol
LogP0.82
Rot. Bonds6

About N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-5-pyrrolidin-3-yl-1H-pyrazole-4-carboxamide

N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-5-pyrrolidin-3-yl-1H-pyrazole-4-carboxamide (PubChem CID 167774780) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-5-pyrrolidin-3-yl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-5-pyrrolidin-3-yl-1H-pyrazole-4-carboxamide
PubChem CID167774780
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC NameN-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-5-pyrrolidin-3-yl-1H-pyrazole-4-carboxamide
SMILESO=C(NCc1ccc(CN2CCNCC2)cc1)c1cn[nH]c1C1CCNC1
InChIInChI=1S/C20H28N6O/c27-20(18-13-24-25-19(18)17-5-6-22-12-17)23-11-15-1-3-16(4-2-15)14-26-9-7-21-8-10-26/h1-4,13,17,21-22H,5-12,14H2,(H,23,27)(H,24,25)
InChIKeyZZCXCELNOKXFFF-UHFFFAOYSA-N
XLogP0.82
TPSA85.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-benzylpyrazol-4-yl)methyl]-2-pyrrolidin-3-ylbenzamide
CID 56895276
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1H-pyrazole-4-carboxamide
CID 122157149
5-piperidin-3-yl-N-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyrazole-4-carboxamide
CID 167767825
(1R,2S,5R)-5-methyl-N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-2-propan-2-ylcyclohexane-1-carboxamide;dihydrochloride
CID 164904784
N-[(4-fluorophenyl)methyl]-4-methyl-2-piperidin-4-ylpyrimidine-5-carboxamide
CID 110082218
4-amino-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]pyrimidine-5-carboxamide
CID 126793113
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]morpholine-2-carboxamide
CID 119867295
5-cyclohexyl-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]-1H-pyrazole-4-carboxamide
CID 70716700
N-methyl-4-(piperazin-1-ylmethyl)benzamide
CID 82166251
5-cyclopropyl-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-1H-pyrazole-4-carboxamide
CID 154763220
1-(3-chloro-4-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053238
N-(2-methoxyethyl)-5-[(3S)-1-(2-methoxyethyl)piperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 129323946

Frequently Asked Questions

What is the IUPAC name of N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-5-pyrrolidin-3-yl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-5-pyrrolidin-3-yl-1H-pyrazole-4-carboxamide (CID 167774780) is N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-5-pyrrolidin-3-yl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-5-pyrrolidin-3-yl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-5-pyrrolidin-3-yl-1H-pyrazole-4-carboxamide is O=C(NCc1ccc(CN2CCNCC2)cc1)c1cn[nH]c1C1CCNC1.
What is the InChIKey of N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-5-pyrrolidin-3-yl-1H-pyrazole-4-carboxamide?
The InChIKey is ZZCXCELNOKXFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O/c27-20(18-13-24-25-19(18)17-5-6-22-12-17)23-11-15-1-3-16(4-2-15)14-26-9-7-21-8-10-26/h1-4,13,17,21-22H,5-12,14H2,(H,23,27)(H,24,25).
What are the key properties of N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-5-pyrrolidin-3-yl-1H-pyrazole-4-carboxamide?
N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-5-pyrrolidin-3-yl-1H-pyrazole-4-carboxamide has a molecular weight of 368.49 g/mol, XLogP of 0.82, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(piperazin-1-ylmethyl)phenyl]methyl]-5-pyrrolidin-3-yl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 167774780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).