3-[chloro(difluoro)methoxy]-1-methyl-N-[5-[(2S)-oxolan-2-yl]-1H-pyrazol-3-yl]pyrazole-5-carboxamide

C13H14ClF2N5O3 — CID 164879360

IUPAC3-[chloro(difluoro)methoxy]-1-methyl-N-[5-[(2S)-oxolan-2-yl]-1H-pyrazol-3-yl]pyrazole-5-carboxamide
SMILESCn1nc(OC(F)(F)Cl)cc1C(=O)Nc1cc([C@@H]2CCCO2)[nH]n1
InChIInChI=1S/C13H14ClF2N5O3/c1-21-8(6-11(20-21)24-13(14,15)16)12(22)17-10-5-7(18-19-10)9-3-2-4-23-9/h5-6,9H,2-4H2,1H3,(H2,17,18,19,22)/t9-/m0/s1
InChIKeyZKCCRJUCHMTFOU-VIFPVBQESA-N
MW361.74 g/mol
LogP2.41
Rot. Bonds5

About 3-[chloro(difluoro)methoxy]-1-methyl-N-[5-[(2S)-oxolan-2-yl]-1H-pyrazol-3-yl]pyrazole-5-carboxamide

3-[chloro(difluoro)methoxy]-1-methyl-N-[5-[(2S)-oxolan-2-yl]-1H-pyrazol-3-yl]pyrazole-5-carboxamide (PubChem CID 164879360) has the molecular formula C13H14ClF2N5O3 and a molecular weight of 361.74 g/mol. Its IUPAC name is 3-[chloro(difluoro)methoxy]-1-methyl-N-[5-[(2S)-oxolan-2-yl]-1H-pyrazol-3-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[chloro(difluoro)methoxy]-1-methyl-N-[5-[(2S)-oxolan-2-yl]-1H-pyrazol-3-yl]pyrazole-5-carboxamide
PubChem CID164879360
Molecular FormulaC13H14ClF2N5O3
Molecular Weight361.74 g/mol
Exact Mass361.08
IUPAC Name3-[chloro(difluoro)methoxy]-1-methyl-N-[5-[(2S)-oxolan-2-yl]-1H-pyrazol-3-yl]pyrazole-5-carboxamide
SMILESCn1nc(OC(F)(F)Cl)cc1C(=O)Nc1cc([C@@H]2CCCO2)[nH]n1
InChIInChI=1S/C13H14ClF2N5O3/c1-21-8(6-11(20-21)24-13(14,15)16)12(22)17-10-5-7(18-19-10)9-3-2-4-23-9/h5-6,9H,2-4H2,1H3,(H2,17,18,19,22)/t9-/m0/s1
InChIKeyZKCCRJUCHMTFOU-VIFPVBQESA-N
XLogP2.41
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US11014911, Example 94
CID 155040546
US11014911, Example 402
CID 154616869
US11014911, Example 479
CID 154616667
US11014911, Example 302
CID 154616693
US11014911, Example 518
CID 154616769
[(1R,3S)-3-[3-[(3-methoxy-1-methylpyrazole-5-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
CID 155025408
[(3R,5R)-5-[3-[[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 164879398
[(3R,5R)-5-[1-tert-butyl-5-[[1-methyl-3-(trifluoromethoxy)pyrazole-5-carbonyl]amino]pyrazol-3-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 164879506
[(3R,5R)-5-[1-tert-butyl-5-[[1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]pyrazol-3-yl]oxolan-3-yl] N-(1-methylcyclopropyl)carbamate
CID 164879556
[5-[3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] acetate
CID 164879579
1-methyl-N-[5-[(2R)-oxolan-2-yl]-1H-pyrazol-3-yl]-3-(trifluoromethoxymethyl)pyrazole-5-carboxamide
CID 164879726
3-(difluoromethoxymethyl)-1-methyl-N-[5-[(2R)-oxolan-2-yl]-1H-pyrazol-3-yl]pyrazole-5-carboxamide
CID 164879752

Frequently Asked Questions

What is the IUPAC name of 3-[chloro(difluoro)methoxy]-1-methyl-N-[5-[(2S)-oxolan-2-yl]-1H-pyrazol-3-yl]pyrazole-5-carboxamide?
The IUPAC name of 3-[chloro(difluoro)methoxy]-1-methyl-N-[5-[(2S)-oxolan-2-yl]-1H-pyrazol-3-yl]pyrazole-5-carboxamide (CID 164879360) is 3-[chloro(difluoro)methoxy]-1-methyl-N-[5-[(2S)-oxolan-2-yl]-1H-pyrazol-3-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-[chloro(difluoro)methoxy]-1-methyl-N-[5-[(2S)-oxolan-2-yl]-1H-pyrazol-3-yl]pyrazole-5-carboxamide?
The canonical SMILES for 3-[chloro(difluoro)methoxy]-1-methyl-N-[5-[(2S)-oxolan-2-yl]-1H-pyrazol-3-yl]pyrazole-5-carboxamide is Cn1nc(OC(F)(F)Cl)cc1C(=O)Nc1cc([C@@H]2CCCO2)[nH]n1.
What is the InChIKey of 3-[chloro(difluoro)methoxy]-1-methyl-N-[5-[(2S)-oxolan-2-yl]-1H-pyrazol-3-yl]pyrazole-5-carboxamide?
The InChIKey is ZKCCRJUCHMTFOU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14ClF2N5O3/c1-21-8(6-11(20-21)24-13(14,15)16)12(22)17-10-5-7(18-19-10)9-3-2-4-23-9/h5-6,9H,2-4H2,1H3,(H2,17,18,19,22)/t9-/m0/s1.
What are the key properties of 3-[chloro(difluoro)methoxy]-1-methyl-N-[5-[(2S)-oxolan-2-yl]-1H-pyrazol-3-yl]pyrazole-5-carboxamide?
3-[chloro(difluoro)methoxy]-1-methyl-N-[5-[(2S)-oxolan-2-yl]-1H-pyrazol-3-yl]pyrazole-5-carboxamide has a molecular weight of 361.74 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(difluoro)methoxy]-1-methyl-N-[5-[(2S)-oxolan-2-yl]-1H-pyrazol-3-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 164879360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).