3-chloro-N-[1-cyclopropyl-2-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]ethyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide

C16H21ClF2N4O2 — CID 166298033

IUPAC3-chloro-N-[1-cyclopropyl-2-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]ethyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]nc(Cl)c1C(=O)N(C)C(CNC(=O)[C@H]1C[C@@H]1C(F)F)C1CC1
InChIInChI=1S/C16H21ClF2N4O2/c1-7-12(13(17)22-21-7)16(25)23(2)11(8-3-4-8)6-20-15(24)10-5-9(10)14(18)19/h8-11,14H,3-6H2,1-2H3,(H,20,24)(H,21,22)/t9-,10-,11?/m0/s1
InChIKeyUIKSXYBSUXIGAA-QRHSGQBVSA-N
MW374.82 g/mol
LogP2.24
Rot. Bonds7

About 3-chloro-N-[1-cyclopropyl-2-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]ethyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide

3-chloro-N-[1-cyclopropyl-2-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]ethyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide (PubChem CID 166298033) has the molecular formula C16H21ClF2N4O2 and a molecular weight of 374.82 g/mol. Its IUPAC name is 3-chloro-N-[1-cyclopropyl-2-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]ethyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[1-cyclopropyl-2-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]ethyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide
PubChem CID166298033
Molecular FormulaC16H21ClF2N4O2
Molecular Weight374.82 g/mol
Exact Mass374.13
IUPAC Name3-chloro-N-[1-cyclopropyl-2-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]ethyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]nc(Cl)c1C(=O)N(C)C(CNC(=O)[C@H]1C[C@@H]1C(F)F)C1CC1
InChIInChI=1S/C16H21ClF2N4O2/c1-7-12(13(17)22-21-7)16(25)23(2)11(8-3-4-8)6-20-15(24)10-5-9(10)14(18)19/h8-11,14H,3-6H2,1-2H3,(H,20,24)(H,21,22)/t9-,10-,11?/m0/s1
InChIKeyUIKSXYBSUXIGAA-QRHSGQBVSA-N
XLogP2.24
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-cyclopropyl-2-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]ethyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-chloro-N-[1-cyclopropyl-2-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]ethyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide (CID 166298033) is 3-chloro-N-[1-cyclopropyl-2-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]ethyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-chloro-N-[1-cyclopropyl-2-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]ethyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-chloro-N-[1-cyclopropyl-2-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]ethyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide is Cc1[nH]nc(Cl)c1C(=O)N(C)C(CNC(=O)[C@H]1C[C@@H]1C(F)F)C1CC1.
What is the InChIKey of 3-chloro-N-[1-cyclopropyl-2-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]ethyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide?
The InChIKey is UIKSXYBSUXIGAA-QRHSGQBVSA-N. The full InChI is InChI=1S/C16H21ClF2N4O2/c1-7-12(13(17)22-21-7)16(25)23(2)11(8-3-4-8)6-20-15(24)10-5-9(10)14(18)19/h8-11,14H,3-6H2,1-2H3,(H,20,24)(H,21,22)/t9-,10-,11?/m0/s1.
What are the key properties of 3-chloro-N-[1-cyclopropyl-2-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]ethyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide?
3-chloro-N-[1-cyclopropyl-2-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]ethyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide has a molecular weight of 374.82 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-cyclopropyl-2-[[(1S,2S)-2-(difluoromethyl)cyclopropanecarbonyl]amino]ethyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 166298033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).