N-[(4-carbamoyloxan-4-yl)methyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide

C13H19ClN4O3 — CID 56797963

IUPACN-[(4-carbamoyloxan-4-yl)methyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(Cl)c1C(=O)NCC1(C(N)=O)CCOCC1
InChIInChI=1S/C13H19ClN4O3/c1-8-9(10(14)18(2)17-8)11(19)16-7-13(12(15)20)3-5-21-6-4-13/h3-7H2,1-2H3,(H2,15,20)(H,16,19)
InChIKeyVRZWGLGGPGUZMG-UHFFFAOYSA-N
MW314.77 g/mol
LogP0.39
Rot. Bonds4

About N-[(4-carbamoyloxan-4-yl)methyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide

N-[(4-carbamoyloxan-4-yl)methyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide (PubChem CID 56797963) has the molecular formula C13H19ClN4O3 and a molecular weight of 314.77 g/mol. Its IUPAC name is N-[(4-carbamoyloxan-4-yl)methyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamoyloxan-4-yl)methyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide
PubChem CID56797963
Molecular FormulaC13H19ClN4O3
Molecular Weight314.77 g/mol
Exact Mass314.11
IUPAC NameN-[(4-carbamoyloxan-4-yl)methyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(Cl)c1C(=O)NCC1(C(N)=O)CCOCC1
InChIInChI=1S/C13H19ClN4O3/c1-8-9(10(14)18(2)17-8)11(19)16-7-13(12(15)20)3-5-21-6-4-13/h3-7H2,1-2H3,(H2,15,20)(H,16,19)
InChIKeyVRZWGLGGPGUZMG-UHFFFAOYSA-N
XLogP0.39
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamoyloxan-4-yl)methyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[(4-carbamoyloxan-4-yl)methyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide (CID 56797963) is N-[(4-carbamoyloxan-4-yl)methyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-carbamoyloxan-4-yl)methyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(4-carbamoyloxan-4-yl)methyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide is Cc1nn(C)c(Cl)c1C(=O)NCC1(C(N)=O)CCOCC1.
What is the InChIKey of N-[(4-carbamoyloxan-4-yl)methyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide?
The InChIKey is VRZWGLGGPGUZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O3/c1-8-9(10(14)18(2)17-8)11(19)16-7-13(12(15)20)3-5-21-6-4-13/h3-7H2,1-2H3,(H2,15,20)(H,16,19).
What are the key properties of N-[(4-carbamoyloxan-4-yl)methyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide?
N-[(4-carbamoyloxan-4-yl)methyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide has a molecular weight of 314.77 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamoyloxan-4-yl)methyl]-5-chloro-1,3-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 56797963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).