(3aR,6aR)-5-[(5-carboxy-1H-pyrazol-4-yl)methyl]-2-(cyclohexylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C19H28N4O4 — CID 133132359

IUPAC(3aR,6aR)-5-[(5-carboxy-1H-pyrazol-4-yl)methyl]-2-(cyclohexylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)c1[nH]ncc1CN1C[C@H]2CN(CC3CCCCC3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H28N4O4/c24-17(25)16-14(6-20-21-16)8-23-10-15-9-22(7-13-4-2-1-3-5-13)11-19(15,12-23)18(26)27/h6,13,15H,1-5,7-12H2,(H,20,21)(H,24,25)(H,26,27)/t15-,19-/m1/s1
InChIKeyPCDFWZCQIORDHH-DNVCBOLYSA-N
MW376.46 g/mol
LogP1.51
Rot. Bonds6

About (3aR,6aR)-5-[(5-carboxy-1H-pyrazol-4-yl)methyl]-2-(cyclohexylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-[(5-carboxy-1H-pyrazol-4-yl)methyl]-2-(cyclohexylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133132359) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is (3aR,6aR)-5-[(5-carboxy-1H-pyrazol-4-yl)methyl]-2-(cyclohexylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[(5-carboxy-1H-pyrazol-4-yl)methyl]-2-(cyclohexylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133132359
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Name(3aR,6aR)-5-[(5-carboxy-1H-pyrazol-4-yl)methyl]-2-(cyclohexylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)c1[nH]ncc1CN1C[C@H]2CN(CC3CCCCC3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H28N4O4/c24-17(25)16-14(6-20-21-16)8-23-10-15-9-22(7-13-4-2-1-3-5-13)11-19(15,12-23)18(26)27/h6,13,15H,1-5,7-12H2,(H,20,21)(H,24,25)(H,26,27)/t15-,19-/m1/s1
InChIKeyPCDFWZCQIORDHH-DNVCBOLYSA-N
XLogP1.51
TPSA109.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3aR,6aR)-5-[(5-carboxy-1H-pyrazol-4-yl)methyl]-2-(cyclohexylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

4-[(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)methyl]-1H-pyrazole-5-carboxylic acid
CID 138386727
4-(pyrrolidin-1-ylmethyl)-1H-pyrazole-5-carboxylic acid
CID 117216590
(3aR,6aR)-5-[(2-chloro-5-fluorophenyl)methyl]-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72896381
4-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 99938873
(3aS,6aR)-2-(cyclopentylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680123
(3aR,6aR)-5-(cyclobutylmethyl)-2-[2-(1,2,4-triazol-4-yl)ethyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 74249932
(3aS,6aS)-5-[(3-chlorophenyl)methyl]-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133111248
4-[(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1H-pyrazole-5-carboxylic acid
CID 131913931
4-(9-oxa-2-azaspiro[5.5]undecan-2-ylmethyl)-1H-pyrazole-5-carboxylic acid
CID 74237431
(3aS,6aS)-5-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-2-(3-methylbut-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133122890
(3aR,6aR)-2-(cyclobutylmethyl)-5-[2-(3,4-difluorophenyl)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72903437
(3aR,6aR)-2-(cyclobutylmethyl)-5-pyridazin-3-yl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 86283637

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(5-carboxy-1H-pyrazol-4-yl)methyl]-2-(cyclohexylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-[(5-carboxy-1H-pyrazol-4-yl)methyl]-2-(cyclohexylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133132359) is (3aR,6aR)-5-[(5-carboxy-1H-pyrazol-4-yl)methyl]-2-(cyclohexylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-[(5-carboxy-1H-pyrazol-4-yl)methyl]-2-(cyclohexylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-[(5-carboxy-1H-pyrazol-4-yl)methyl]-2-(cyclohexylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)c1[nH]ncc1CN1C[C@H]2CN(CC3CCCCC3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-[(5-carboxy-1H-pyrazol-4-yl)methyl]-2-(cyclohexylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is PCDFWZCQIORDHH-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H28N4O4/c24-17(25)16-14(6-20-21-16)8-23-10-15-9-22(7-13-4-2-1-3-5-13)11-19(15,12-23)18(26)27/h6,13,15H,1-5,7-12H2,(H,20,21)(H,24,25)(H,26,27)/t15-,19-/m1/s1.
What are the key properties of (3aR,6aR)-5-[(5-carboxy-1H-pyrazol-4-yl)methyl]-2-(cyclohexylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-[(5-carboxy-1H-pyrazol-4-yl)methyl]-2-(cyclohexylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 376.46 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[(5-carboxy-1H-pyrazol-4-yl)methyl]-2-(cyclohexylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133132359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).