N-[4-(2,3-dimethoxyphenoxy)cyclohexyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

C21H29N3O4 — CID 176500601

IUPACN-[4-(2,3-dimethoxyphenoxy)cyclohexyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCOc1cccc(OC2CCC(NC(=O)c3cc(C(C)C)[nH]n3)CC2)c1OC
InChIInChI=1S/C21H29N3O4/c1-13(2)16-12-17(24-23-16)21(25)22-14-8-10-15(11-9-14)28-19-7-5-6-18(26-3)20(19)27-4/h5-7,12-15H,8-11H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyWXXRBRDXNKRZCW-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.67
Rot. Bonds7

About N-[4-(2,3-dimethoxyphenoxy)cyclohexyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide

N-[4-(2,3-dimethoxyphenoxy)cyclohexyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 176500601) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[4-(2,3-dimethoxyphenoxy)cyclohexyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2,3-dimethoxyphenoxy)cyclohexyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID176500601
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC NameN-[4-(2,3-dimethoxyphenoxy)cyclohexyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCOc1cccc(OC2CCC(NC(=O)c3cc(C(C)C)[nH]n3)CC2)c1OC
InChIInChI=1S/C21H29N3O4/c1-13(2)16-12-17(24-23-16)21(25)22-14-8-10-15(11-9-14)28-19-7-5-6-18(26-3)20(19)27-4/h5-7,12-15H,8-11H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyWXXRBRDXNKRZCW-UHFFFAOYSA-N
XLogP3.67
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dimethoxyphenoxy)cyclohexyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[4-(2,3-dimethoxyphenoxy)cyclohexyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 176500601) is N-[4-(2,3-dimethoxyphenoxy)cyclohexyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(2,3-dimethoxyphenoxy)cyclohexyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[4-(2,3-dimethoxyphenoxy)cyclohexyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is COc1cccc(OC2CCC(NC(=O)c3cc(C(C)C)[nH]n3)CC2)c1OC.
What is the InChIKey of N-[4-(2,3-dimethoxyphenoxy)cyclohexyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is WXXRBRDXNKRZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-13(2)16-12-17(24-23-16)21(25)22-14-8-10-15(11-9-14)28-19-7-5-6-18(26-3)20(19)27-4/h5-7,12-15H,8-11H2,1-4H3,(H,22,25)(H,23,24).
What are the key properties of N-[4-(2,3-dimethoxyphenoxy)cyclohexyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
N-[4-(2,3-dimethoxyphenoxy)cyclohexyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 387.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dimethoxyphenoxy)cyclohexyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 176500601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).