4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide

C13H17ClN2O — CID 106223263

IUPAC4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide
SMILESC#CCCCNC(=O)c1cc(Cl)cn1C(C)C
InChIInChI=1S/C13H17ClN2O/c1-4-5-6-7-15-13(17)12-8-11(14)9-16(12)10(2)3/h1,8-10H,5-7H2,2-3H3,(H,15,17)
InChIKeyTWQSODUAFMBZSX-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.87
Rot. Bonds5

About 4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide

4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 106223263) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID106223263
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide
SMILESC#CCCCNC(=O)c1cc(Cl)cn1C(C)C
InChIInChI=1S/C13H17ClN2O/c1-4-5-6-7-15-13(17)12-8-11(14)9-16(12)10(2)3/h1,8-10H,5-7H2,2-3H3,(H,15,17)
InChIKeyTWQSODUAFMBZSX-UHFFFAOYSA-N
XLogP2.87
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-1-propan-2-yl-N-prop-2-ynylpyrrole-2-carboxamide
CID 61345032
4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide
CID 106223247
4-chloro-N-(4-hydroxypentyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 106120396
4-chloro-N-[2-(methylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 62659651
4-chloro-N-hex-5-ynyl-1-propylpyrrole-2-carboxamide
CID 106209755
N-(azetidin-3-yl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide
CID 66188396
N-(2-amino-2-ethylbutyl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide
CID 115305800
N-(5-hydroxypentyl)-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 107318729
4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-propan-2-ylpyrrole-2-carboxamide
CID 107845959
4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 54913924
4-chloro-N-[(3-hydroxyphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 61017424
4-chloro-N-(2-piperidin-3-ylethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 63628711

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide (CID 106223263) is 4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide is C#CCCCNC(=O)c1cc(Cl)cn1C(C)C.
What is the InChIKey of 4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is TWQSODUAFMBZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-4-5-6-7-15-13(17)12-8-11(14)9-16(12)10(2)3/h1,8-10H,5-7H2,2-3H3,(H,15,17).
What are the key properties of 4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide?
4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 252.74 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 106223263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).