4-chloro-5-methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-1H-pyrrole-2-carboxamide

C16H18ClN5O3 — CID 127026897

IUPAC4-chloro-5-methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)NC2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1Cl
InChIInChI=1S/C16H18ClN5O3/c1-10-12(17)9-13(19-10)16(23)20-11-4-7-21(8-5-11)15-14(22(24)25)3-2-6-18-15/h2-3,6,9,11,19H,4-5,7-8H2,1H3,(H,20,23)
InChIKeyPXHNDIQICKHQEJ-UHFFFAOYSA-N
MW363.81 g/mol
LogP2.68
Rot. Bonds4

About 4-chloro-5-methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-1H-pyrrole-2-carboxamide

4-chloro-5-methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 127026897) has the molecular formula C16H18ClN5O3 and a molecular weight of 363.81 g/mol. Its IUPAC name is 4-chloro-5-methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-5-methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID127026897
Molecular FormulaC16H18ClN5O3
Molecular Weight363.81 g/mol
Exact Mass363.11
IUPAC Name4-chloro-5-methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)NC2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1Cl
InChIInChI=1S/C16H18ClN5O3/c1-10-12(17)9-13(19-10)16(23)20-11-4-7-21(8-5-11)15-14(22(24)25)3-2-6-18-15/h2-3,6,9,11,19H,4-5,7-8H2,1H3,(H,20,23)
InChIKeyPXHNDIQICKHQEJ-UHFFFAOYSA-N
XLogP2.68
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 4-chloro-5-methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-5-methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-1H-pyrrole-2-carboxamide (CID 127026897) is 4-chloro-5-methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-5-methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-5-methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)NC2CCN(c3ncccc3[N+](=O)[O-])CC2)cc1Cl.
What is the InChIKey of 4-chloro-5-methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is PXHNDIQICKHQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O3/c1-10-12(17)9-13(19-10)16(23)20-11-4-7-21(8-5-11)15-14(22(24)25)3-2-6-18-15/h2-3,6,9,11,19H,4-5,7-8H2,1H3,(H,20,23).
What are the key properties of 4-chloro-5-methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-1H-pyrrole-2-carboxamide?
4-chloro-5-methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 363.81 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 127026897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).