N-ethyl-4-(4-methoxyphenyl)-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide

C23H29N7O — CID 111242647

IUPACN-ethyl-4-(4-methoxyphenyl)-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(-n2cccn2)c1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H29N7O/c1-3-24-23(26-18-19-9-11-25-22(17-19)30-12-4-10-27-30)29-15-13-28(14-16-29)20-5-7-21(31-2)8-6-20/h4-12,17H,3,13-16,18H2,1-2H3,(H,24,26)
InChIKeyONPXGJBRQMGUOT-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.56
Rot. Bonds6

About N-ethyl-4-(4-methoxyphenyl)-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide

N-ethyl-4-(4-methoxyphenyl)-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide (PubChem CID 111242647) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is N-ethyl-4-(4-methoxyphenyl)-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(4-methoxyphenyl)-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
PubChem CID111242647
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC NameN-ethyl-4-(4-methoxyphenyl)-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccnc(-n2cccn2)c1)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H29N7O/c1-3-24-23(26-18-19-9-11-25-22(17-19)30-12-4-10-27-30)29-15-13-28(14-16-29)20-5-7-21(31-2)8-6-20/h4-12,17H,3,13-16,18H2,1-2H3,(H,24,26)
InChIKeyONPXGJBRQMGUOT-UHFFFAOYSA-N
XLogP2.56
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110960658
N-ethyl-4-(3-methoxyphenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111290549
N-ethyl-4-(4-fluorophenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111165778
N-ethyl-4-phenyl-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962078
N-ethyl-N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 110955704
N-ethyl-N'-[(2-methoxy-4-pyridinyl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962082
N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946394
N-ethyl-4-(3-methoxyphenyl)-N'-[(2-methoxy-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290152
N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyrazol-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111243358
N-ethyl-3-phenyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111723394
1,3-diethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110915022
4-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111188958

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-methoxyphenyl)-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(4-methoxyphenyl)-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide (CID 111242647) is N-ethyl-4-(4-methoxyphenyl)-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(4-methoxyphenyl)-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(4-methoxyphenyl)-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1ccnc(-n2cccn2)c1)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of N-ethyl-4-(4-methoxyphenyl)-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide?
The InChIKey is ONPXGJBRQMGUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c1-3-24-23(26-18-19-9-11-25-22(17-19)30-12-4-10-27-30)29-15-13-28(14-16-29)20-5-7-21(31-2)8-6-20/h4-12,17H,3,13-16,18H2,1-2H3,(H,24,26).
What are the key properties of N-ethyl-4-(4-methoxyphenyl)-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide?
N-ethyl-4-(4-methoxyphenyl)-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide has a molecular weight of 419.53 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-methoxyphenyl)-N'-[(2-pyrazol-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111242647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).