3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide

C22H29N7O3 — CID 146527621

IUPAC3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(NC3=CC=C(N4CCOCC4)NC3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C22H29N7O3/c1-13-9-15(10-14(2)19(13)30)11-25-21-18(20(23)31)22(28-27-21)26-16-3-4-17(24-12-16)29-5-7-32-8-6-29/h3-4,9-10,24,30H,5-8,11-12H2,1-2H3,(H2,23,31)(H3,25,26,27,28)
InChIKeyPAMVLMDLIVTOKV-UHFFFAOYSA-N
MW439.52 g/mol
LogP1.52
Rot. Bonds7

About 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide (PubChem CID 146527621) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide
PubChem CID146527621
Molecular FormulaC22H29N7O3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(NC3=CC=C(N4CCOCC4)NC3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C22H29N7O3/c1-13-9-15(10-14(2)19(13)30)11-25-21-18(20(23)31)22(28-27-21)26-16-3-4-17(24-12-16)29-5-7-32-8-6-29/h3-4,9-10,24,30H,5-8,11-12H2,1-2H3,(H2,23,31)(H3,25,26,27,28)
InChIKeyPAMVLMDLIVTOKV-UHFFFAOYSA-N
XLogP1.52
TPSA140.56 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 51.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide (CID 146527621) is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(NC3=CC=C(N4CCOCC4)NC3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide?
The InChIKey is PAMVLMDLIVTOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-13-9-15(10-14(2)19(13)30)11-25-21-18(20(23)31)22(28-27-21)26-16-3-4-17(24-12-16)29-5-7-32-8-6-29/h3-4,9-10,24,30H,5-8,11-12H2,1-2H3,(H2,23,31)(H3,25,26,27,28).
What are the key properties of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide?
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 1.52, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(6-morpholin-4-yl-1,2-dihydropyridin-3-yl)amino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 146527621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).