4-chloro-1,3-dimethyl-N-[2-[(3S)-oxolan-3-yl]ethyl]pyrazole-5-carboxamide

C12H18ClN3O2 — CID 126449052

IUPAC4-chloro-1,3-dimethyl-N-[2-[(3S)-oxolan-3-yl]ethyl]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NCC[C@H]2CCOC2)c1Cl
InChIInChI=1S/C12H18ClN3O2/c1-8-10(13)11(16(2)15-8)12(17)14-5-3-9-4-6-18-7-9/h9H,3-7H2,1-2H3,(H,14,17)/t9-/m0/s1
InChIKeyAVHCXXBTAQUUOP-VIFPVBQESA-N
MW271.75 g/mol
LogP1.54
Rot. Bonds4

About 4-chloro-1,3-dimethyl-N-[2-[(3S)-oxolan-3-yl]ethyl]pyrazole-5-carboxamide

4-chloro-1,3-dimethyl-N-[2-[(3S)-oxolan-3-yl]ethyl]pyrazole-5-carboxamide (PubChem CID 126449052) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-chloro-1,3-dimethyl-N-[2-[(3S)-oxolan-3-yl]ethyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1,3-dimethyl-N-[2-[(3S)-oxolan-3-yl]ethyl]pyrazole-5-carboxamide
PubChem CID126449052
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name4-chloro-1,3-dimethyl-N-[2-[(3S)-oxolan-3-yl]ethyl]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NCC[C@H]2CCOC2)c1Cl
InChIInChI=1S/C12H18ClN3O2/c1-8-10(13)11(16(2)15-8)12(17)14-5-3-9-4-6-18-7-9/h9H,3-7H2,1-2H3,(H,14,17)/t9-/m0/s1
InChIKeyAVHCXXBTAQUUOP-VIFPVBQESA-N
XLogP1.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,3-dimethyl-N-[2-[(3S)-oxolan-3-yl]ethyl]pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1,3-dimethyl-N-[2-[(3S)-oxolan-3-yl]ethyl]pyrazole-5-carboxamide (CID 126449052) is 4-chloro-1,3-dimethyl-N-[2-[(3S)-oxolan-3-yl]ethyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1,3-dimethyl-N-[2-[(3S)-oxolan-3-yl]ethyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1,3-dimethyl-N-[2-[(3S)-oxolan-3-yl]ethyl]pyrazole-5-carboxamide is Cc1nn(C)c(C(=O)NCC[C@H]2CCOC2)c1Cl.
What is the InChIKey of 4-chloro-1,3-dimethyl-N-[2-[(3S)-oxolan-3-yl]ethyl]pyrazole-5-carboxamide?
The InChIKey is AVHCXXBTAQUUOP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-8-10(13)11(16(2)15-8)12(17)14-5-3-9-4-6-18-7-9/h9H,3-7H2,1-2H3,(H,14,17)/t9-/m0/s1.
What are the key properties of 4-chloro-1,3-dimethyl-N-[2-[(3S)-oxolan-3-yl]ethyl]pyrazole-5-carboxamide?
4-chloro-1,3-dimethyl-N-[2-[(3S)-oxolan-3-yl]ethyl]pyrazole-5-carboxamide has a molecular weight of 271.75 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,3-dimethyl-N-[2-[(3S)-oxolan-3-yl]ethyl]pyrazole-5-carboxamide is sourced from PubChem (CID 126449052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).