4-chloro-1-methyl-N-[3-[(2S)-oxan-2-yl]prop-2-ynyl]pyrazole-3-carboxamide

C13H16ClN3O2 — CID 164640289

IUPAC4-chloro-1-methyl-N-[3-[(2S)-oxan-2-yl]prop-2-ynyl]pyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)NCC#C[C@@H]2CCCCO2)n1
InChIInChI=1S/C13H16ClN3O2/c1-17-9-11(14)12(16-17)13(18)15-7-4-6-10-5-2-3-8-19-10/h9-10H,2-3,5,7-8H2,1H3,(H,15,18)/t10-/m0/s1
InChIKeyMUCODOUKESQFSC-JTQLQIEISA-N
MW281.74 g/mol
LogP1.38
Rot. Bonds2

About 4-chloro-1-methyl-N-[3-[(2S)-oxan-2-yl]prop-2-ynyl]pyrazole-3-carboxamide

4-chloro-1-methyl-N-[3-[(2S)-oxan-2-yl]prop-2-ynyl]pyrazole-3-carboxamide (PubChem CID 164640289) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-[3-[(2S)-oxan-2-yl]prop-2-ynyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-[3-[(2S)-oxan-2-yl]prop-2-ynyl]pyrazole-3-carboxamide
PubChem CID164640289
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name4-chloro-1-methyl-N-[3-[(2S)-oxan-2-yl]prop-2-ynyl]pyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)NCC#C[C@@H]2CCCCO2)n1
InChIInChI=1S/C13H16ClN3O2/c1-17-9-11(14)12(16-17)13(18)15-7-4-6-10-5-2-3-8-19-10/h9-10H,2-3,5,7-8H2,1H3,(H,15,18)/t10-/m0/s1
InChIKeyMUCODOUKESQFSC-JTQLQIEISA-N
XLogP1.38
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
CID 6464856
4-chloro-1-methyl-N-[1-(tetrahydro-2-furanyl)ethyl]-1H-pyrazole-5-carboxamide
CID 6468313
4-chloro-N-cycloheptyl-1-methyl-1H-pyrazole-3-carboxamide
CID 892375
4-chloro-1-ethyl-N-propylpyrazole-3-carboxamide
CID 19263348
4-chloro-N-[3-(dimethylamino)propyl]-1-ethylpyrazole-3-carboxamide
CID 19263350
4-chloro-1-ethyl-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 19263455
4-chloro-N-(3-ethoxypropyl)-1-ethylpyrazole-3-carboxamide
CID 19263505
4-chloro-N-[2-(diethylamino)ethyl]-1-ethylpyrazole-3-carboxamide
CID 19263507
4-chloro-N-[3-(diethylamino)propyl]-1-ethylpyrazole-3-carboxamide
CID 19263508
4-chloro-1-ethyl-N-(3-hydroxypropyl)pyrazole-3-carboxamide
CID 35522414
4-chloro-1-ethyl-N~3~-methyl-N~3~-[(4-methyltetrahydro-2H-pyran-4-yl)methyl]-1H-pyrazole-3-carboxamide
CID 71686934
4-chloro-N-(2-methoxyethyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 6464363

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-[3-[(2S)-oxan-2-yl]prop-2-ynyl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-[3-[(2S)-oxan-2-yl]prop-2-ynyl]pyrazole-3-carboxamide (CID 164640289) is 4-chloro-1-methyl-N-[3-[(2S)-oxan-2-yl]prop-2-ynyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-[3-[(2S)-oxan-2-yl]prop-2-ynyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-[3-[(2S)-oxan-2-yl]prop-2-ynyl]pyrazole-3-carboxamide is Cn1cc(Cl)c(C(=O)NCC#C[C@@H]2CCCCO2)n1.
What is the InChIKey of 4-chloro-1-methyl-N-[3-[(2S)-oxan-2-yl]prop-2-ynyl]pyrazole-3-carboxamide?
The InChIKey is MUCODOUKESQFSC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-17-9-11(14)12(16-17)13(18)15-7-4-6-10-5-2-3-8-19-10/h9-10H,2-3,5,7-8H2,1H3,(H,15,18)/t10-/m0/s1.
What are the key properties of 4-chloro-1-methyl-N-[3-[(2S)-oxan-2-yl]prop-2-ynyl]pyrazole-3-carboxamide?
4-chloro-1-methyl-N-[3-[(2S)-oxan-2-yl]prop-2-ynyl]pyrazole-3-carboxamide has a molecular weight of 281.74 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-[3-[(2S)-oxan-2-yl]prop-2-ynyl]pyrazole-3-carboxamide is sourced from PubChem (CID 164640289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).