4-chloro-1-propan-2-yl-N-prop-2-ynylpyrrole-2-carboxamide

C11H13ClN2O — CID 61345032

IUPAC4-chloro-1-propan-2-yl-N-prop-2-ynylpyrrole-2-carboxamide
SMILESC#CCNC(=O)c1cc(Cl)cn1C(C)C
InChIInChI=1S/C11H13ClN2O/c1-4-5-13-11(15)10-6-9(12)7-14(10)8(2)3/h1,6-8H,5H2,2-3H3,(H,13,15)
InChIKeyNEKOUTDVVFHTJW-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.09
Rot. Bonds3

About 4-chloro-1-propan-2-yl-N-prop-2-ynylpyrrole-2-carboxamide

4-chloro-1-propan-2-yl-N-prop-2-ynylpyrrole-2-carboxamide (PubChem CID 61345032) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 4-chloro-1-propan-2-yl-N-prop-2-ynylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-1-propan-2-yl-N-prop-2-ynylpyrrole-2-carboxamide
PubChem CID61345032
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name4-chloro-1-propan-2-yl-N-prop-2-ynylpyrrole-2-carboxamide
SMILESC#CCNC(=O)c1cc(Cl)cn1C(C)C
InChIInChI=1S/C11H13ClN2O/c1-4-5-13-11(15)10-6-9(12)7-14(10)8(2)3/h1,6-8H,5H2,2-3H3,(H,13,15)
InChIKeyNEKOUTDVVFHTJW-UHFFFAOYSA-N
XLogP2.09
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide
CID 106223263
4-chloro-N-[2-(methylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 62659651
4-chloro-N-(4-hydroxypentyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 106120396
N-(2-amino-2-ethylbutyl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide
CID 115305800
4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-propan-2-ylpyrrole-2-carboxamide
CID 107845959
4-chloro-N-[(3-hydroxyphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 61017424
N-(azetidin-3-yl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide
CID 66188396
4-chloro-N-(1H-imidazol-2-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 63565403
4-nitro-N-pent-4-ynyl-1-propan-2-ylpyrrole-2-carboxamide
CID 106223247
4-chloro-N,N-bis(2-hydroxyethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 61233626
4-chloro-N-(2-hydroxypropyl)-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 62335560
4-chloro-N-(1-hydroxy-3-methoxypropan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 106182879

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-propan-2-yl-N-prop-2-ynylpyrrole-2-carboxamide?
The IUPAC name of 4-chloro-1-propan-2-yl-N-prop-2-ynylpyrrole-2-carboxamide (CID 61345032) is 4-chloro-1-propan-2-yl-N-prop-2-ynylpyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-1-propan-2-yl-N-prop-2-ynylpyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-1-propan-2-yl-N-prop-2-ynylpyrrole-2-carboxamide is C#CCNC(=O)c1cc(Cl)cn1C(C)C.
What is the InChIKey of 4-chloro-1-propan-2-yl-N-prop-2-ynylpyrrole-2-carboxamide?
The InChIKey is NEKOUTDVVFHTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-4-5-13-11(15)10-6-9(12)7-14(10)8(2)3/h1,6-8H,5H2,2-3H3,(H,13,15).
What are the key properties of 4-chloro-1-propan-2-yl-N-prop-2-ynylpyrrole-2-carboxamide?
4-chloro-1-propan-2-yl-N-prop-2-ynylpyrrole-2-carboxamide has a molecular weight of 224.69 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-propan-2-yl-N-prop-2-ynylpyrrole-2-carboxamide is sourced from PubChem (CID 61345032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).