4-[[4-(4-tert-butylanilino)cyclohexanecarbonyl]amino]pyrazole-1-carboxylic acid

C21H28N4O3 — CID 175863546

IUPAC4-[[4-(4-tert-butylanilino)cyclohexanecarbonyl]amino]pyrazole-1-carboxylic acid
SMILESCC(C)(C)c1ccc(NC2CCC(C(=O)Nc3cnn(C(=O)O)c3)CC2)cc1
InChIInChI=1S/C21H28N4O3/c1-21(2,3)15-6-10-17(11-7-15)23-16-8-4-14(5-9-16)19(26)24-18-12-22-25(13-18)20(27)28/h6-7,10-14,16,23H,4-5,8-9H2,1-3H3,(H,24,26)(H,27,28)
InChIKeyVQSMSVDPZJWKPW-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.32
Rot. Bonds4

About 4-[[4-(4-tert-butylanilino)cyclohexanecarbonyl]amino]pyrazole-1-carboxylic acid

4-[[4-(4-tert-butylanilino)cyclohexanecarbonyl]amino]pyrazole-1-carboxylic acid (PubChem CID 175863546) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[[4-(4-tert-butylanilino)cyclohexanecarbonyl]amino]pyrazole-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(4-tert-butylanilino)cyclohexanecarbonyl]amino]pyrazole-1-carboxylic acid
PubChem CID175863546
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name4-[[4-(4-tert-butylanilino)cyclohexanecarbonyl]amino]pyrazole-1-carboxylic acid
SMILESCC(C)(C)c1ccc(NC2CCC(C(=O)Nc3cnn(C(=O)O)c3)CC2)cc1
InChIInChI=1S/C21H28N4O3/c1-21(2,3)15-6-10-17(11-7-15)23-16-8-4-14(5-9-16)19(26)24-18-12-22-25(13-18)20(27)28/h6-7,10-14,16,23H,4-5,8-9H2,1-3H3,(H,24,26)(H,27,28)
InChIKeyVQSMSVDPZJWKPW-UHFFFAOYSA-N
XLogP4.32
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-tert-butylanilino)cyclohexanecarbonyl]amino]pyrazole-1-carboxylic acid?
The IUPAC name of 4-[[4-(4-tert-butylanilino)cyclohexanecarbonyl]amino]pyrazole-1-carboxylic acid (CID 175863546) is 4-[[4-(4-tert-butylanilino)cyclohexanecarbonyl]amino]pyrazole-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(4-tert-butylanilino)cyclohexanecarbonyl]amino]pyrazole-1-carboxylic acid?
The canonical SMILES for 4-[[4-(4-tert-butylanilino)cyclohexanecarbonyl]amino]pyrazole-1-carboxylic acid is CC(C)(C)c1ccc(NC2CCC(C(=O)Nc3cnn(C(=O)O)c3)CC2)cc1.
What is the InChIKey of 4-[[4-(4-tert-butylanilino)cyclohexanecarbonyl]amino]pyrazole-1-carboxylic acid?
The InChIKey is VQSMSVDPZJWKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-21(2,3)15-6-10-17(11-7-15)23-16-8-4-14(5-9-16)19(26)24-18-12-22-25(13-18)20(27)28/h6-7,10-14,16,23H,4-5,8-9H2,1-3H3,(H,24,26)(H,27,28).
What are the key properties of 4-[[4-(4-tert-butylanilino)cyclohexanecarbonyl]amino]pyrazole-1-carboxylic acid?
4-[[4-(4-tert-butylanilino)cyclohexanecarbonyl]amino]pyrazole-1-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-tert-butylanilino)cyclohexanecarbonyl]amino]pyrazole-1-carboxylic acid is sourced from PubChem (CID 175863546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).