N-[1-(oxan-4-yl)pyrazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide

C21H25N5O5 — CID 90597747

IUPACN-[1-(oxan-4-yl)pyrazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)Nc3cnn(C4CCOCC4)c3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C21H25N5O5/c1-28-18-8-13(9-19(29-2)20(18)30-3)16-10-17(25-24-16)21(27)23-14-11-22-26(12-14)15-4-6-31-7-5-15/h8-12,15H,4-7H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyFUJZHXMDYVCVDB-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.90
Rot. Bonds7

About N-[1-(oxan-4-yl)pyrazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide

N-[1-(oxan-4-yl)pyrazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 90597747) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[1-(oxan-4-yl)pyrazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(oxan-4-yl)pyrazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID90597747
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC NameN-[1-(oxan-4-yl)pyrazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)Nc3cnn(C4CCOCC4)c3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C21H25N5O5/c1-28-18-8-13(9-19(29-2)20(18)30-3)16-10-17(25-24-16)21(27)23-14-11-22-26(12-14)15-4-6-31-7-5-15/h8-12,15H,4-7H2,1-3H3,(H,23,27)(H,24,25)
InChIKeyFUJZHXMDYVCVDB-UHFFFAOYSA-N
XLogP2.90
TPSA112.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(oxan-4-yl)pyrazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[1-(oxan-4-yl)pyrazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide (CID 90597747) is N-[1-(oxan-4-yl)pyrazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-(oxan-4-yl)pyrazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[1-(oxan-4-yl)pyrazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide is COc1cc(-c2cc(C(=O)Nc3cnn(C4CCOCC4)c3)[nH]n2)cc(OC)c1OC.
What is the InChIKey of N-[1-(oxan-4-yl)pyrazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is FUJZHXMDYVCVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-28-18-8-13(9-19(29-2)20(18)30-3)16-10-17(25-24-16)21(27)23-14-11-22-26(12-14)15-4-6-31-7-5-15/h8-12,15H,4-7H2,1-3H3,(H,23,27)(H,24,25).
What are the key properties of N-[1-(oxan-4-yl)pyrazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[1-(oxan-4-yl)pyrazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(oxan-4-yl)pyrazol-4-yl]-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90597747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).