N-[(Z)-(3-bromophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide

C16H14BrN5O — CID 5445399

IUPACN-[(Z)-(3-bromophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
SMILESCn1cccc1-c1cc(C(=O)N/N=C\c2cccc(Br)c2)[nH]n1
InChIInChI=1S/C16H14BrN5O/c1-22-7-3-6-15(22)13-9-14(20-19-13)16(23)21-18-10-11-4-2-5-12(17)8-11/h2-10H,1H3,(H,19,20)(H,21,23)/b18-10-
InChIKeyIQMRFELEUOLRFF-ZDLGFXPLSA-N
MW372.23 g/mol
LogP2.94
Rot. Bonds4

About N-[(Z)-(3-bromophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide

N-[(Z)-(3-bromophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide (PubChem CID 5445399) has the molecular formula C16H14BrN5O and a molecular weight of 372.23 g/mol. Its IUPAC name is N-[(Z)-(3-bromophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
PubChem CID5445399
Molecular FormulaC16H14BrN5O
Molecular Weight372.23 g/mol
Exact Mass371.04
IUPAC NameN-[(Z)-(3-bromophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
SMILESCn1cccc1-c1cc(C(=O)N/N=C\c2cccc(Br)c2)[nH]n1
InChIInChI=1S/C16H14BrN5O/c1-22-7-3-6-15(22)13-9-14(20-19-13)16(23)21-18-10-11-4-2-5-12(17)8-11/h2-10H,1H3,(H,19,20)(H,21,23)/b18-10-
InChIKeyIQMRFELEUOLRFF-ZDLGFXPLSA-N
XLogP2.94
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(Z)-(3-bromophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide (CID 5445399) is N-[(Z)-(3-bromophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(3-bromophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(Z)-(3-bromophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide is Cn1cccc1-c1cc(C(=O)N/N=C\c2cccc(Br)c2)[nH]n1.
What is the InChIKey of N-[(Z)-(3-bromophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
The InChIKey is IQMRFELEUOLRFF-ZDLGFXPLSA-N. The full InChI is InChI=1S/C16H14BrN5O/c1-22-7-3-6-15(22)13-9-14(20-19-13)16(23)21-18-10-11-4-2-5-12(17)8-11/h2-10H,1H3,(H,19,20)(H,21,23)/b18-10-.
What are the key properties of N-[(Z)-(3-bromophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide?
N-[(Z)-(3-bromophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide has a molecular weight of 372.23 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromophenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 5445399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).