5-Amino-1-(3-fluorooxan-4-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide

C24H26FN5O3 — CID 157180135

IUPAC5-amino-1-(3-fluorooxan-4-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
SMILESCC1=CC=CC=C1C(=O)NCC2=CC=C(C=C2)C3=NN(C(=C3C(=O)N)N)C4CCOCC4F
InChIInChI=1S/C24H26FN5O3/c1-14-4-2-3-5-17(14)24(32)28-12-15-6-8-16(9-7-15)21-20(23(27)31)22(26)30(29-21)19-10-11-33-13-18(19)25/h2-9,18-19H,10-13,26H2,1H3,(H2,27,31)(H,28,32)
InChIKeyBHAMQFRCWDEEOW-UHFFFAOYSA-N
MW451.50 g/mol
LogP2.50
Rot. Bonds6

About 5-Amino-1-(3-fluorooxan-4-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide

5-Amino-1-(3-fluorooxan-4-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (PubChem CID 157180135) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is 5-amino-1-(3-fluorooxan-4-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-Amino-1-(3-fluorooxan-4-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
PubChem CID157180135
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name5-amino-1-(3-fluorooxan-4-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
SMILESCC1=CC=CC=C1C(=O)NCC2=CC=C(C=C2)C3=NN(C(=C3C(=O)N)N)C4CCOCC4F
InChIInChI=1S/C24H26FN5O3/c1-14-4-2-3-5-17(14)24(32)28-12-15-6-8-16(9-7-15)21-20(23(27)31)22(26)30(29-21)19-10-11-33-13-18(19)25/h2-9,18-19H,10-13,26H2,1H3,(H2,27,31)(H,28,32)
InChIKeyBHAMQFRCWDEEOW-UHFFFAOYSA-N
XLogP2.50
TPSA125.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity689

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-Amino-1-(3-fluorooxan-4-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-Amino-1-(3-fluorooxan-4-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide (CID 157180135) is 5-amino-1-(3-fluorooxan-4-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-Amino-1-(3-fluorooxan-4-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-Amino-1-(3-fluorooxan-4-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is CC1=CC=CC=C1C(=O)NCC2=CC=C(C=C2)C3=NN(C(=C3C(=O)N)N)C4CCOCC4F.
What is the InChIKey of 5-Amino-1-(3-fluorooxan-4-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
The InChIKey is BHAMQFRCWDEEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-14-4-2-3-5-17(14)24(32)28-12-15-6-8-16(9-7-15)21-20(23(27)31)22(26)30(29-21)19-10-11-33-13-18(19)25/h2-9,18-19H,10-13,26H2,1H3,(H2,27,31)(H,28,32).
What are the key properties of 5-Amino-1-(3-fluorooxan-4-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide?
5-Amino-1-(3-fluorooxan-4-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 451.50 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-Amino-1-(3-fluorooxan-4-yl)-3-[4-[[(2-methylbenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 157180135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).