N-[(3Z)-5-(3,5-dicyclopropylpyrazol-1-yl)-5-iminopenta-1,3-dien-2-yl]pyridine-4-carboxamide

C20H21N5O — CID 130411661

IUPACN-[(3Z)-5-(3,5-dicyclopropylpyrazol-1-yl)-5-iminopenta-1,3-dien-2-yl]pyridine-4-carboxamide
SMILES[H]/N=C(/C=C\C(=C)NC(=O)c1ccncc1)n1nc(C2CC2)cc1C1CC1
InChIInChI=1S/C20H21N5O/c1-13(23-20(26)16-8-10-22-11-9-16)2-7-19(21)25-18(15-5-6-15)12-17(24-25)14-3-4-14/h2,7-12,14-15,21H,1,3-6H2,(H,23,26)/b7-2-,21-19-
InChIKeyPJCGUMDXVKQLBZ-SZUOPTMOSA-N
MW347.42 g/mol
LogP3.36
Rot. Bonds6

About N-[(3Z)-5-(3,5-dicyclopropylpyrazol-1-yl)-5-iminopenta-1,3-dien-2-yl]pyridine-4-carboxamide

N-[(3Z)-5-(3,5-dicyclopropylpyrazol-1-yl)-5-iminopenta-1,3-dien-2-yl]pyridine-4-carboxamide (PubChem CID 130411661) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[(3Z)-5-(3,5-dicyclopropylpyrazol-1-yl)-5-iminopenta-1,3-dien-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3Z)-5-(3,5-dicyclopropylpyrazol-1-yl)-5-iminopenta-1,3-dien-2-yl]pyridine-4-carboxamide
PubChem CID130411661
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC NameN-[(3Z)-5-(3,5-dicyclopropylpyrazol-1-yl)-5-iminopenta-1,3-dien-2-yl]pyridine-4-carboxamide
SMILES[H]/N=C(/C=C\C(=C)NC(=O)c1ccncc1)n1nc(C2CC2)cc1C1CC1
InChIInChI=1S/C20H21N5O/c1-13(23-20(26)16-8-10-22-11-9-16)2-7-19(21)25-18(15-5-6-15)12-17(24-25)14-3-4-14/h2,7-12,14-15,21H,1,3-6H2,(H,23,26)/b7-2-,21-19-
InChIKeyPJCGUMDXVKQLBZ-SZUOPTMOSA-N
XLogP3.36
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-5-(3,5-dicyclopropylpyrazol-1-yl)-5-iminopenta-1,3-dien-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(3Z)-5-(3,5-dicyclopropylpyrazol-1-yl)-5-iminopenta-1,3-dien-2-yl]pyridine-4-carboxamide (CID 130411661) is N-[(3Z)-5-(3,5-dicyclopropylpyrazol-1-yl)-5-iminopenta-1,3-dien-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3Z)-5-(3,5-dicyclopropylpyrazol-1-yl)-5-iminopenta-1,3-dien-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3Z)-5-(3,5-dicyclopropylpyrazol-1-yl)-5-iminopenta-1,3-dien-2-yl]pyridine-4-carboxamide is [H]/N=C(/C=C\C(=C)NC(=O)c1ccncc1)n1nc(C2CC2)cc1C1CC1.
What is the InChIKey of N-[(3Z)-5-(3,5-dicyclopropylpyrazol-1-yl)-5-iminopenta-1,3-dien-2-yl]pyridine-4-carboxamide?
The InChIKey is PJCGUMDXVKQLBZ-SZUOPTMOSA-N. The full InChI is InChI=1S/C20H21N5O/c1-13(23-20(26)16-8-10-22-11-9-16)2-7-19(21)25-18(15-5-6-15)12-17(24-25)14-3-4-14/h2,7-12,14-15,21H,1,3-6H2,(H,23,26)/b7-2-,21-19-.
What are the key properties of N-[(3Z)-5-(3,5-dicyclopropylpyrazol-1-yl)-5-iminopenta-1,3-dien-2-yl]pyridine-4-carboxamide?
N-[(3Z)-5-(3,5-dicyclopropylpyrazol-1-yl)-5-iminopenta-1,3-dien-2-yl]pyridine-4-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-5-(3,5-dicyclopropylpyrazol-1-yl)-5-iminopenta-1,3-dien-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 130411661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).