(3aR,7aR)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C13H18ClN3O3 — CID 137339067

IUPAC(3aR,7aR)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCc1[nH]nc(CN2C[C@@H]3COCC[C@]3(C(=O)O)C2)c1Cl
InChIInChI=1S/C13H18ClN3O3/c1-8-11(14)10(16-15-8)5-17-4-9-6-20-3-2-13(9,7-17)12(18)19/h9H,2-7H2,1H3,(H,15,16)(H,18,19)/t9-,13+/m1/s1
InChIKeyDHLYAMHFCPZJPR-RNCFNFMXSA-N
MW299.76 g/mol
LogP1.29
Rot. Bonds3

About (3aR,7aR)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aR,7aR)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137339067) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is (3aR,7aR)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137339067
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name(3aR,7aR)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCc1[nH]nc(CN2C[C@@H]3COCC[C@]3(C(=O)O)C2)c1Cl
InChIInChI=1S/C13H18ClN3O3/c1-8-11(14)10(16-15-8)5-17-4-9-6-20-3-2-13(9,7-17)12(18)19/h9H,2-7H2,1H3,(H,15,16)(H,18,19)/t9-,13+/m1/s1
InChIKeyDHLYAMHFCPZJPR-RNCFNFMXSA-N
XLogP1.29
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 137339067) is (3aR,7aR)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is Cc1[nH]nc(CN2C[C@@H]3COCC[C@]3(C(=O)O)C2)c1Cl.
What is the InChIKey of (3aR,7aR)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is DHLYAMHFCPZJPR-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-8-11(14)10(16-15-8)5-17-4-9-6-20-3-2-13(9,7-17)12(18)19/h9H,2-7H2,1H3,(H,15,16)(H,18,19)/t9-,13+/m1/s1.
What are the key properties of (3aR,7aR)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 299.76 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137339067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).